3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid

C21H17F2NO3 — CID 155531862

IUPAC3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H17F2NO3/c22-17-7-6-16(20(23)11-17)13-27-19-8-4-14(5-9-19)12-24-18-3-1-2-15(10-18)21(25)26/h1-11,24H,12-13H2,(H,25,26)
InChIKeyWDVVAJREPJAMEA-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.85
Rot. Bonds7

About 3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid

3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid (PubChem CID 155531862) has the molecular formula C21H17F2NO3 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID155531862
Molecular FormulaC21H17F2NO3
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H17F2NO3/c22-17-7-6-16(20(23)11-17)13-27-19-8-4-14(5-9-19)12-24-18-3-1-2-15(10-18)21(25)26/h1-11,24H,12-13H2,(H,25,26)
InChIKeyWDVVAJREPJAMEA-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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Related Compounds

3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
CID 139501079
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 139501077
3-[(4-fluorophenyl)methylamino]benzamide
CID 28650463
2,4-difluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 64765828
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
CID 82096042
3-[(4-ethoxyphenyl)methylamino]benzamide
CID 28650475
3-[(2,4-difluorophenyl)methylcarbamoyl]benzoic acid
CID 62229810
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid (CID 155531862) is 3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3F)cc2)c1.
What is the InChIKey of 3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The InChIKey is WDVVAJREPJAMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO3/c22-17-7-6-16(20(23)11-17)13-27-19-8-4-14(5-9-19)12-24-18-3-1-2-15(10-18)21(25)26/h1-11,24H,12-13H2,(H,25,26).
What are the key properties of 3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid?
3-[[4-[(2,4-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-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 155531862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).