5-amino-4-(trifluoromethyl)pentanoic acid

• ChemBase ID: 113178
• Molecular Formular: C6H10F3NO2
• Molecular Mass: 185.1443096
• Monoisotopic Mass: 185.06636323
• SMILES: C(C(CCC(=O)O)CN)(F)(F)F
• Canonical SMILES: NCC(C(F)(F)F)CCC(=O)O
• InChI: InChI=1S/C6H10F3NO2/c7-6(8,9)4(3-10)1-2-5(11)12/h4H,1-3,10H2,(H,11,12)
• InChIKey: AERPGFVGUBZEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(trifluoromethyl)pentanoic acid
• IUPAC Traditional name: 5-amino-4-(trifluoromethyl)pentanoic acid
• Synonyms: 4-(Aminomethyl)-5,5,5-trifluoropentanoic acid hydrochloride; 5-amino-4-(trifluoromethyl)pentanoic acid

Database IDs

• MDL Number: MFCD00723867; MFCD00841260
• PubChem SID: 162098330
• PubChem CID: 2769949

CALCULATED PROPERTIES

• Acid pKa: 3.7600846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.068515
• LogD (pH = 7.4): -2.0634058
• Log P: -2.0628552
• Molar Refractivity: 35.3113 cm^3
• Polarizability: 13.485217 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Partition Coefficient: 0.45876
• Hydrophobicity(logP): -2.956

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl