5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid

C14H9F4NO2 — CID 106528385

IUPAC5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NCc2cc(F)cc(F)c2)c(F)cc1F
InChIInChI=1S/C14H9F4NO2/c15-8-1-7(2-9(16)3-8)6-19-13-4-10(14(20)21)11(17)5-12(13)18/h1-5,19H,6H2,(H,20,21)
InChIKeyVCCAWYHAWBBQHI-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.55
Rot. Bonds4

About 5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid

5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid (PubChem CID 106528385) has the molecular formula C14H9F4NO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
PubChem CID106528385
Molecular FormulaC14H9F4NO2
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Name5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NCc2cc(F)cc(F)c2)c(F)cc1F
InChIInChI=1S/C14H9F4NO2/c15-8-1-7(2-9(16)3-8)6-19-13-4-10(14(20)21)11(17)5-12(13)18/h1-5,19H,6H2,(H,20,21)
InChIKeyVCCAWYHAWBBQHI-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007
5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
CID 66415345
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 62346258
5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 102833620
5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 43737114
2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 81410924
2,4-difluoro-5-[(2-methoxyphenyl)methylamino]benzoic acid
CID 43737081

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid (CID 106528385) is 5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid is O=C(O)c1cc(NCc2cc(F)cc(F)c2)c(F)cc1F.
What is the InChIKey of 5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid?
The InChIKey is VCCAWYHAWBBQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2/c15-8-1-7(2-9(16)3-8)6-19-13-4-10(14(20)21)11(17)5-12(13)18/h1-5,19H,6H2,(H,20,21).
What are the key properties of 5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid?
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid has a molecular weight of 299.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 106528385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).