2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 268025
• Molecular Formular: C16H14F3NO2
• Molecular Mass: 309.2830696
• Monoisotopic Mass: 309.09766335
• SMILES: C(c1ccc(C(NCc2ccccc2)C(=O)O)cc1)(F)(F)F
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(F)(F)F)NCc1ccccc1
• InChI: InChI=1S/C16H14F3NO2/c17-16(18,19)13-8-6-12(7-9-13)14(15(21)22)20-10-11-4-2-1-3-5-11/h1-9,14,20H,10H2,(H,21,22)
• InChIKey: HFUIVXFCBXWSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: (benzylamino)[4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid

Database IDs

• MDL Number: MFCD16547706
• PubChem SID: 164323935
• PubChem CID: 47003199

CALCULATED PROPERTIES

• Acid pKa: 1.6973021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3535714
• LogD (pH = 7.4): 1.3455098
• Log P: 1.3535202
• Molar Refractivity: 75.7222 cm^3
• Polarizability: 28.524164 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 3.269

Product Information

• Purity: 95%