2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid

C15H11F4NO2 — CID 69473783

IUPAC2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid
SMILESCc1ccc(C(F)(F)Nc2ccccc2C(=O)O)c(F)c1F
InChIInChI=1S/C15H11F4NO2/c1-8-6-7-10(13(17)12(8)16)15(18,19)20-11-5-3-2-4-9(11)14(21)22/h2-7,20H,1H3,(H,21,22)
InChIKeySHSDXQRCCQZSPP-UHFFFAOYSA-N
MW313.25 g/mol
LogP4.13
Rot. Bonds4

About 2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid

2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid (PubChem CID 69473783) has the molecular formula C15H11F4NO2 and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid
PubChem CID69473783
Molecular FormulaC15H11F4NO2
Molecular Weight313.25 g/mol
Exact Mass313.07
IUPAC Name2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid
SMILESCc1ccc(C(F)(F)Nc2ccccc2C(=O)O)c(F)c1F
InChIInChI=1S/C15H11F4NO2/c1-8-6-7-10(13(17)12(8)16)15(18,19)20-11-5-3-2-4-9(11)14(21)22/h2-7,20H,1H3,(H,21,22)
InChIKeySHSDXQRCCQZSPP-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypentan-3-ylamino)benzoic acid
CID 175069795
CID 170843062
CID 170843062
CID 66717184
CID 66717184
2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid
CID 55223582
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
2-(2,5-difluoro-4-methylanilino)benzoic acid
CID 103586340
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
2-[2-(2,3-dimethylphenyl)hydrazinyl]benzoic acid
CID 163528026
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid?
The IUPAC name of 2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid (CID 69473783) is 2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid is Cc1ccc(C(F)(F)Nc2ccccc2C(=O)O)c(F)c1F.
What is the InChIKey of 2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid?
The InChIKey is SHSDXQRCCQZSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO2/c1-8-6-7-10(13(17)12(8)16)15(18,19)20-11-5-3-2-4-9(11)14(21)22/h2-7,20H,1H3,(H,21,22).
What are the key properties of 2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid?
2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid has a molecular weight of 313.25 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-difluoro-4-methylphenyl)-difluoromethyl]amino]benzoic acid is sourced from PubChem (CID 69473783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).