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

• ChemBase ID: 281183
• Molecular Formular: C7H14ClF3N2O2
• Molecular Mass: 250.6464696
• Monoisotopic Mass: 250.06959004
• SMILES: C([C@@H](CC[C@H](C(=O)O)N)NC)(F)(F)F.Cl
• Canonical SMILES: CN[C@@H](C(F)(F)F)CC[C@H](C(=O)O)N.Cl
• InChI: InChI=1S/C7H13F3N2O2.ClH/c1-12-5(7(8,9)10)3-2-4(11)6(13)14;/h4-5,12H,2-3,11H2,1H3,(H,13,14);1H/t4-,5-;/m1./s1
• InChIKey: JEHLHKXQCSTGIY-TYSVMGFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099903
• PubChem SID: 180666714
• PubChem CID: 43810939

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%