2,4-diamino-5,5,5-trifluoropentanoic acid

• ChemBase ID: 277804
• Molecular Formular: C5H9F3N2O2
• Molecular Mass: 186.1323696
• Monoisotopic Mass: 186.0616122
• SMILES: C(C(CC(C(=O)O)N)N)(F)(F)F
• Canonical SMILES: NC(C(=O)O)CC(C(F)(F)F)N
• InChI: InChI=1S/C5H9F3N2O2/c6-5(7,8)3(10)1-2(9)4(11)12/h2-3H,1,9-10H2,(H,11,12)
• InChIKey: GJBVYFRBJYKMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diamino-5,5,5-trifluoropentanoic acid
• IUPAC Traditional name: 2,4-diamino-5,5,5-trifluoropentanoic acid
• Synonyms: 2,4-diamino-5,5,5-trifluoropentanoic acid

Database IDs

• MDL Number: MFCD19686544
• PubChem SID: 164333714
• PubChem CID: 54594758

CALCULATED PROPERTIES

• Acid pKa: 1.7189494
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.949582
• LogD (pH = 7.4): -2.9239786
• Log P: -2.9224696
• Molar Refractivity: 33.6842 cm^3
• Polarizability: 13.22745 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.119

Product Information

• Purity: 95%