(2R)-2-amino-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 809576
• Molecular Formular: C12H11F6NO2
• Molecular Mass: 315.2116592
• Monoisotopic Mass: 315.06939792
• SMILES: C(=O)([C@@H](CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N)O
• Canonical SMILES: N[C@@H](C(=O)O)CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H11F6NO2/c13-11(14,15)7-3-6(1-2-9(19)10(20)21)4-8(5-7)12(16,17)18/h3-5,9H,1-2,19H2,(H,20,21)/t9-/m1/s1
• InChIKey: WZERLASGMBWQOZ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: (2R)-2-amino-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
• Synonyms: (R)-2-AMINO-4-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.2637105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0152768
• LogD (pH = 7.4): 1.0122104
• Log P: 1.0152587
• Molar Refractivity: 61.6647 cm^3
• Polarizability: 22.504152 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%