3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid

C21H17F2NO3 — CID 155533072

IUPAC3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(OCc3ccc(F)c(F)c3)cc2)c1
InChIInChI=1S/C21H17F2NO3/c22-19-9-6-15(10-20(19)23)13-27-18-7-4-14(5-8-18)12-24-17-3-1-2-16(11-17)21(25)26/h1-11,24H,12-13H2,(H,25,26)
InChIKeyWYYWNDHCORNDOD-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.85
Rot. Bonds7

About 3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid

3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid (PubChem CID 155533072) has the molecular formula C21H17F2NO3 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID155533072
Molecular FormulaC21H17F2NO3
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(OCc3ccc(F)c(F)c3)cc2)c1
InChIInChI=1S/C21H17F2NO3/c22-19-9-6-15(10-20(19)23)13-27-18-7-4-14(5-8-18)12-24-17-3-1-2-16(11-17)21(25)26/h1-11,24H,12-13H2,(H,25,26)
InChIKeyWYYWNDHCORNDOD-UHFFFAOYSA-N
XLogP4.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid (CID 155533072) is 3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)c(F)c3)cc2)c1.
What is the InChIKey of 3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The InChIKey is WYYWNDHCORNDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO3/c22-19-9-6-15(10-20(19)23)13-27-18-7-4-14(5-8-18)12-24-17-3-1-2-16(11-17)21(25)26/h1-11,24H,12-13H2,(H,25,26).
What are the key properties of 3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid?
3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid has a molecular weight of 369.37 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 155533072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).