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

• ChemBase ID: 228326
• Molecular Formular: C16H12F3NO4
• Molecular Mass: 339.2659896
• Monoisotopic Mass: 339.07184253
• SMILES: C(c1cc(NC(=O)COc2c(C(=O)O)cccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)COc1ccccc1C(=O)O
• InChI: InChI=1S/C16H12F3NO4/c17-16(18,19)10-4-3-5-11(8-10)20-14(21)9-24-13-7-2-1-6-12(13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
• InChIKey: XWGJXKXVKFOJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
• IUPAC Traditional name: 2-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
• Synonyms: 2-[(3-Trifluoromethyl-phenylcarbamoyl)-methoxy]-benzoic acid

Database IDs

• MDL Number: MFCD03478325
• PubChem SID: 164284236
• PubChem CID: 3759436

CALCULATED PROPERTIES

• Acid pKa: 3.7025218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4669205
• LogD (pH = 7.4): -0.041168038
• Log P: 3.2632911
• Molar Refractivity: 80.113 cm^3
• Polarizability: 29.051512 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 3.544

Product Information

• Purity: 95%