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

C14H10F3NO2 — CID 79837694

IUPAC2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cccc(F)c2)c(F)c1F
InChIInChI=1S/C14H10F3NO2/c15-9-3-1-2-8(6-9)7-18-11-5-4-10(14(19)20)12(16)13(11)17/h1-6,18H,7H2,(H,19,20)
InChIKeyJSAVPXKDTZUNQS-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.41
Rot. Bonds4

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

2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid (PubChem CID 79837694) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
PubChem CID79837694
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC Name2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cccc(F)c2)c(F)c1F
InChIInChI=1S/C14H10F3NO2/c15-9-3-1-2-8(6-9)7-18-11-5-4-10(14(19)20)12(16)13(11)17/h1-6,18H,7H2,(H,19,20)
InChIKeyJSAVPXKDTZUNQS-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide
CID 107934495
5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
CID 54887767
4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
CID 81093298
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 107539980
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
1-[(3-fluorophenyl)methyl]-3-(2,3,4-trifluorophenyl)urea
CID 108892644
2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid
CID 79837782
2,3-difluoro-4-[(6-methyl-2-pyridinyl)methylamino]benzoic acid
CID 79838578
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid (CID 79837694) is 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2cccc(F)c2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid?
The InChIKey is JSAVPXKDTZUNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2/c15-9-3-1-2-8(6-9)7-18-11-5-4-10(14(19)20)12(16)13(11)17/h1-6,18H,7H2,(H,19,20).
What are the key properties of 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid?
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid has a molecular weight of 281.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 79837694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).