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

C14H11F2NO2 — CID 43322141

IUPAC2-[(3,4-difluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2NO2/c15-11-6-5-9(7-12(11)16)8-17-13-4-2-1-3-10(13)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyVCHXHSGSEQOSNO-UHFFFAOYSA-N
MW263.24 g/mol
LogP3.28
Rot. Bonds4

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

2-[(3,4-difluorophenyl)methylamino]benzoic acid (PubChem CID 43322141) has the molecular formula C14H11F2NO2 and a molecular weight of 263.24 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylamino]benzoic acid
PubChem CID43322141
Molecular FormulaC14H11F2NO2
Molecular Weight263.24 g/mol
Exact Mass263.08
IUPAC Name2-[(3,4-difluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2NO2/c15-11-6-5-9(7-12(11)16)8-17-13-4-2-1-3-10(13)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyVCHXHSGSEQOSNO-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 114887963
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid
CID 106699568
2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526100
2-[2-[(3,4-difluorophenyl)methylamino]phenyl]-N-methylacetamide
CID 43692182
2-(quinolin-6-ylmethylamino)benzoic acid
CID 63969915
2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
CID 43774574
2-(pyrimidin-5-ylmethylamino)benzoic acid
CID 62758765
2-[2-(2-carboxyanilino)-4,5-difluoroanilino]benzoic acid
CID 10385313
2-[(4-methylsulfonylphenyl)methylamino]benzoic acid
CID 62232382
5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid
CID 62206208

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylamino]benzoic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methylamino]benzoic acid (CID 43322141) is 2-[(3,4-difluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylamino]benzoic acid is O=C(O)c1ccccc1NCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylamino]benzoic acid?
The InChIKey is VCHXHSGSEQOSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2/c15-11-6-5-9(7-12(11)16)8-17-13-4-2-1-3-10(13)14(18)19/h1-7,17H,8H2,(H,18,19).
What are the key properties of 2-[(3,4-difluorophenyl)methylamino]benzoic acid?
2-[(3,4-difluorophenyl)methylamino]benzoic acid has a molecular weight of 263.24 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 43322141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).