3-amino-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}propanoic acid

• ChemBase ID: 809951
• Molecular Formular: C12H11F6NO2
• Molecular Mass: 315.2116592
• Monoisotopic Mass: 315.06939792
• SMILES: C(=O)(C(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H11F6NO2/c13-11(14,15)8-2-6(1-7(5-19)10(20)21)3-9(4-8)12(16,17)18/h2-4,7H,1,5,19H2,(H,20,21)
• InChIKey: PGNVTILFHRJNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}propanoic acid
• IUPAC Traditional name: 3-amino-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}propanoic acid
• Synonyms: 2-AMINOMETHYL-3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.813673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.703265
• LogD (pH = 7.4): 0.70328665
• Log P: 0.70375234
• Molar Refractivity: 61.9207 cm^3
• Polarizability: 22.504065 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%