3-[(methoxycarbonyl)amino]-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 239075
• Molecular Formular: C10H8F3NO4
• Molecular Mass: 263.1700296
• Monoisotopic Mass: 263.0405424
• SMILES: C(c1cc(C(=O)O)cc(NC(=O)OC)c1)(F)(F)F
• Canonical SMILES: COC(=O)Nc1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H8F3NO4/c1-18-9(17)14-7-3-5(8(15)16)2-6(4-7)10(11,12)13/h2-4H,1H3,(H,14,17)(H,15,16)
• InChIKey: VCHYKBNSTLVIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methoxycarbonyl)amino]-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-[(methoxycarbonyl)amino]-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-[(methoxycarbonyl)amino]-5-(trifluoromethyl)benzoic acid

Database IDs

• MDL Number: MFCD13293231
• PubChem SID: 164294985
• PubChem CID: 61235129

CALCULATED PROPERTIES

• Acid pKa: 3.7780855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6423148
• LogD (pH = 7.4): -0.90663195
• Log P: 2.3656788
• Molar Refractivity: 55.7745 cm^3
• Polarizability: 19.766317 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.74

Product Information

• Purity: 95%