2-amino-2-(trifluoromethyl)pentanoic acid

• ChemBase ID: 99536
• Molecular Formular: C6H10F3NO2
• Molecular Mass: 185.1443096
• Monoisotopic Mass: 185.06636323
• SMILES: FC(F)(F)C(CCC)(C(=O)O)N
• Canonical SMILES: CCCC(C(F)(F)F)(C(=O)O)N
• InChI: InChI=1S/C6H10F3NO2/c1-2-3-5(10,4(11)12)6(7,8)9/h2-3,10H2,1H3,(H,11,12)
• InChIKey: ZXSSTMOVBIXHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(trifluoromethyl)pentanoic acid
• IUPAC Traditional name: 2-amino-2-(trifluoromethyl)pentanoic acid
• Synonyms: 2-Amino-2-(trifluoromethyl)pentanoic acid; DL-2-(Trifluoromethyl)norvaline; 2-amino-2-(trifluoromethyl)pentanoic acid

Database IDs

• MDL Number: MFCD01320781
• PubChem SID: 162085799
• PubChem CID: 2777564

CALCULATED PROPERTIES

• Acid pKa: 1.6976237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.53673697
• LogD (pH = 7.4): -1.902526
• Log P: 0.024756944
• Molar Refractivity: 35.0371 cm^3
• Polarizability: 13.485793 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.451

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%