methyl (2R)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate hydrochloride

• ChemBase ID: 98267
• Molecular Formular: C7H10ClF6NO2
• Molecular Mass: 289.6032192
• Monoisotopic Mass: 289.03042557
• SMILES: N[C@H](CC(C(F)(F)F)C(F)(F)F)C(=O)OC.Cl
• Canonical SMILES: COC(=O)[C@@H](CC(C(F)(F)F)C(F)(F)F)N.Cl
• InChI: InChI=1S/C7H9F6NO2.ClH/c1-16-5(15)3(14)2-4(6(8,9)10)7(11,12)13;/h3-4H,2,14H2,1H3;1H/t3-;/m1./s1
• InChIKey: IFMIFJDRHDDTMH-AENDTGMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate hydrochloride
• Synonyms: Methyl 2-amino-4-(trifluoromethyl)-5,5,5-trifluoropentanoate hydrochloride; (L)-5,5,5,5',5',5'-Hexafluoroleucine methyl ester hydrochloride

Database IDs

• MDL Number: MFCD08532479
• PubChem SID: 162084717
• PubChem CID: 71299637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5467058
• LogD (pH = 7.4): 1.0238757
• Log P: 1.3100129
• Molar Refractivity: 40.7304 cm^3
• Polarizability: 15.48655 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true