4-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid

• ChemBase ID: 228325
• Molecular Formular: C16H12F3NO4
• Molecular Mass: 339.2659896
• Monoisotopic Mass: 339.07184253
• SMILES: C(c1cc(NC(=O)COc2ccc(C(=O)O)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H12F3NO4/c17-16(18,19)11-2-1-3-12(8-11)20-14(21)9-24-13-6-4-10(5-7-13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
• InChIKey: USYPGRJORUFEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
• IUPAC Traditional name: 4-({[3-(trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
• Synonyms: 4-[(3-Trifluoromethyl-phenylcarbamoyl)-methoxy]-benzoic acid

Database IDs

• MDL Number: MFCD03478323
• PubChem SID: 164284235
• PubChem CID: 3790288

CALCULATED PROPERTIES

• Acid pKa: 4.3500495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.08544
• LogD (pH = 7.4): 0.33729136
• Log P: 3.2632911
• Molar Refractivity: 80.113 cm^3
• Polarizability: 29.049002 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.974

Product Information

• Purity: 95%