2-amino-4-[4-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 116873
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: C(c1ccc(CCC(C(=O)O)N)cc1)(F)(F)F
• Canonical SMILES: NC(C(=O)O)CCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO2/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(15)10(16)17/h1-2,4-5,9H,3,6,15H2,(H,16,17)
• InChIKey: VOINSBLLXKDEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: 2-amino-4-[4-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: 2-amino-4-[4-(trifluoromethyl)phenyl]butanoic acid; 2-AMINO-4-(4-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID

Database IDs

• MDL Number: MFCD07372273
• PubChem SID: 162101898
• PubChem CID: 45496542

CALCULATED PROPERTIES

• Acid pKa: 1.9991689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13751917
• LogD (pH = 7.4): 0.1345443
• Log P: 0.13751155
• Molar Refractivity: 55.691 cm^3
• Polarizability: 20.93227 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.14597

Product Information

• Purity: 95+%; 98%