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molecular formula C17H18F3NO B1224025 (R)-Fluoxetine CAS No. 100568-03-4

(R)-Fluoxetine

Cat. No. B1224025
M. Wt: 309.33 g/mol
InChI Key: RTHCYVBBDHJXIQ-MRXNPFEDSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US06025517

Procedure details

reducing said N-[3-[4-(trifluoromethyl)phenoxy]-3-phenylpropyl)urethane with borane or a metal hydride to provide N-methyl-3-phenyl-3-[(α,α,α-trifluoro-p-tolyl)oxy]propylamine.
Name
N-[3-[4-(trifluoromethyl)phenoxy]-3-phenylpropyl)urethane
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[F:1][C:2]([F:26])([F:25])[C:3]1[CH:24]=[CH:23][C:6]([O:7][CH:8]([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[CH2:9][CH2:10][NH:11][C:12](OCC)=O)=[CH:5][CH:4]=1.B>>[CH3:12][NH:11][CH2:10][CH2:9][CH:8]([C:17]1[CH:18]=[CH:19][CH:20]=[CH:21][CH:22]=1)[O:7][C:6]1[CH:23]=[CH:24][C:3]([C:2]([F:26])([F:25])[F:1])=[CH:4][CH:5]=1

Inputs

Step One
Name
N-[3-[4-(trifluoromethyl)phenoxy]-3-phenylpropyl)urethane
Quantity
0 (± 1) mol
Type
reactant
Smiles
FC(C1=CC=C(OC(CCNC(=O)OCC)C2=CC=CC=C2)C=C1)(F)F
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
B

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
Type
product
Smiles
Name
Type
product
Smiles
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US06025517

Procedure details

reducing said N-[3-[4-(trifluoromethyl)phenoxy]-3-phenylpropyl)urethane with borane or a metal hydride to provide N-methyl-3-phenyl-3-[(α,α,α-trifluoro-p-tolyl)oxy]propylamine.
Name
N-[3-[4-(trifluoromethyl)phenoxy]-3-phenylpropyl)urethane
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[F:1][C:2]([F:26])([F:25])[C:3]1[CH:24]=[CH:23][C:6]([O:7][CH:8]([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[CH2:9][CH2:10][NH:11][C:12](OCC)=O)=[CH:5][CH:4]=1.B>>[CH3:12][NH:11][CH2:10][CH2:9][CH:8]([C:17]1[CH:18]=[CH:19][CH:20]=[CH:21][CH:22]=1)[O:7][C:6]1[CH:23]=[CH:24][C:3]([C:2]([F:26])([F:25])[F:1])=[CH:4][CH:5]=1

Inputs

Step One
Name
N-[3-[4-(trifluoromethyl)phenoxy]-3-phenylpropyl)urethane
Quantity
0 (± 1) mol
Type
reactant
Smiles
FC(C1=CC=C(OC(CCNC(=O)OCC)C2=CC=CC=C2)C=C1)(F)F
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
B

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
Type
product
Smiles
Name
Type
product
Smiles
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US06025517

Procedure details

reducing said N-[3-[4-(trifluoromethyl)phenoxy]-3-phenylpropyl)urethane with borane or a metal hydride to provide N-methyl-3-phenyl-3-[(α,α,α-trifluoro-p-tolyl)oxy]propylamine.
Name
N-[3-[4-(trifluoromethyl)phenoxy]-3-phenylpropyl)urethane
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[F:1][C:2]([F:26])([F:25])[C:3]1[CH:24]=[CH:23][C:6]([O:7][CH:8]([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[CH2:9][CH2:10][NH:11][C:12](OCC)=O)=[CH:5][CH:4]=1.B>>[CH3:12][NH:11][CH2:10][CH2:9][CH:8]([C:17]1[CH:18]=[CH:19][CH:20]=[CH:21][CH:22]=1)[O:7][C:6]1[CH:23]=[CH:24][C:3]([C:2]([F:26])([F:25])[F:1])=[CH:4][CH:5]=1

Inputs

Step One
Name
N-[3-[4-(trifluoromethyl)phenoxy]-3-phenylpropyl)urethane
Quantity
0 (± 1) mol
Type
reactant
Smiles
FC(C1=CC=C(OC(CCNC(=O)OCC)C2=CC=CC=C2)C=C1)(F)F
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
B

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
Type
product
Smiles
Name
Type
product
Smiles
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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