2-amino-6,6,6-trifluoro-5-(methylamino)hexanoic acid

• ChemBase ID: 280844
• Molecular Formular: C7H13F3N2O2
• Molecular Mass: 214.1855296
• Monoisotopic Mass: 214.09291233
• SMILES: C(C(CCC(C(=O)O)N)NC)(F)(F)F
• Canonical SMILES: CNC(C(F)(F)F)CCC(C(=O)O)N
• InChI: InChI=1S/C7H13F3N2O2/c1-12-5(7(8,9)10)3-2-4(11)6(13)14/h4-5,12H,2-3,11H2,1H3,(H,13,14)
• InChIKey: VFVDDEWOIORIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,6,6-trifluoro-5-(methylamino)hexanoic acid
• IUPAC Traditional name: 2-amino-6,6,6-trifluoro-5-(methylamino)hexanoic acid
• Synonyms: 2-amino-6,6,6-trifluoro-5-(methylamino)hexanoic acid

Database IDs

• MDL Number: MFCD09971701
• PubChem SID: 180666375
• PubChem CID: 43810876

CALCULATED PROPERTIES

• Acid pKa: 2.0807195
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3185816
• LogD (pH = 7.4): -1.9797761
• Log P: -1.983796
• Molar Refractivity: 43.1034 cm^3
• Polarizability: 16.757685 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.234

Product Information

• Purity: 95%