2-amino-2-(trifluoromethyl)hexanoic acid

• ChemBase ID: 94261
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: NC(C(F)(F)F)(CCCC)C(=O)O
• Canonical SMILES: CCCCC(C(F)(F)F)(C(=O)O)N
• InChI: InChI=1S/C7H12F3NO2/c1-2-3-4-6(11,5(12)13)7(8,9)10/h2-4,11H2,1H3,(H,12,13)
• InChIKey: OAWIVBGWGYNPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(trifluoromethyl)hexanoic acid
• IUPAC Traditional name: 2-amino-2-(trifluoromethyl)hexanoic acid
• Synonyms: DL-2-(Trifluoromethyl)norleucine

Database IDs

• MDL Number: MFCD01320742
• PubChem SID: 162080916
• PubChem CID: 2777561

CALCULATED PROPERTIES

• Acid pKa: 1.8649415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.060354576
• LogD (pH = 7.4): -1.3910103
• Log P: 0.60932326
• Molar Refractivity: 39.6381 cm^3
• Polarizability: 15.250335 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant