3-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]benzoic acid

• ChemBase ID: 583987
• Molecular Formular: C17H14F3NO3
• Molecular Mass: 337.2931696
• Monoisotopic Mass: 337.09257797
• SMILES: C(=O)(N(Cc1c(C(F)(F)F)cccc1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C(=O)O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H14F3NO3/c1-21(10-13-5-2-3-8-14(13)17(18,19)20)15(22)11-6-4-7-12(9-11)16(23)24/h2-9H,10H2,1H3,(H,23,24)
• InChIKey: VNZWGWPEJXQRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]benzoic acid
• IUPAC Traditional name: 3-[methyl({[2-(trifluoromethyl)phenyl]methyl})carbamoyl]benzoic acid
• Synonyms: 3-({methyl[2-(trifluoromethyl)benzyl]amino}carbonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8822997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9083786
• LogD (pH = 7.4): 0.3084949
• Log P: 3.5311427
• Molar Refractivity: 82.7723 cm^3
• Polarizability: 29.91413 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -3.99
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5