2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid

C15H12F3NO2 — CID 63646043

IUPAC2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cc(C(=O)O)c(F)cc2F)cc1F
InChIInChI=1S/C15H12F3NO2/c1-8-2-3-9(4-11(8)16)7-19-14-5-10(15(20)21)12(17)6-13(14)18/h2-6,19H,7H2,1H3,(H,20,21)
InChIKeyWKHCGPRULCVUKC-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.72
Rot. Bonds4

About 2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid

2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid (PubChem CID 63646043) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
PubChem CID63646043
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cc(C(=O)O)c(F)cc2F)cc1F
InChIInChI=1S/C15H12F3NO2/c1-8-2-3-9(4-11(8)16)7-19-14-5-10(15(20)21)12(17)6-13(14)18/h2-6,19H,7H2,1H3,(H,20,21)
InChIKeyWKHCGPRULCVUKC-UHFFFAOYSA-N
XLogP3.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
5-[(3,4-dimethylphenyl)methylamino]-2,4-difluorobenzamide
CID 43779137
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
CID 106528385
5-[(3-bromo-4-methylphenyl)methylamino]-2,4-difluorobenzamide
CID 105401144
5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
CID 66415345
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
4-chloro-2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645041
5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 62346258
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
CID 63644529

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid (CID 63646043) is 2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid is Cc1ccc(CNc2cc(C(=O)O)c(F)cc2F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid?
The InChIKey is WKHCGPRULCVUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-8-2-3-9(4-11(8)16)7-19-14-5-10(15(20)21)12(17)6-13(14)18/h2-6,19H,7H2,1H3,(H,20,21).
What are the key properties of 2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid?
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid has a molecular weight of 295.26 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 63646043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).