tert-butyl 2-amino-4,4,4-trifluorobutanoate hydrochloride

• ChemBase ID: 98271
• Molecular Formular: C8H15ClF3NO2
• Molecular Mass: 249.6584096
• Monoisotopic Mass: 249.07434107
• SMILES: NC(C(=O)OC(C)(C)C)CC(F)(F)F.Cl
• Canonical SMILES: O=C(C(CC(F)(F)F)N)OC(C)(C)C.Cl
• InChI: InChI=1S/C8H14F3NO2.ClH/c1-7(2,3)14-6(13)5(12)4-8(9,10)11;/h5H,4,12H2,1-3H3;1H
• InChIKey: QHQXIAWIMUFDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
• IUPAC Traditional name: tert-butyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
• Synonyms: tert-Butyl 2-amino-4,4,4-trifluorobutanoic acid hydrochloride; 4,4,4-Trifluoro-alpha-homoalanine tert-butyl ester hydrochloride

Database IDs

• MDL Number: MFCD08532482
• PubChem SID: 162084721
• PubChem CID: 44717557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5423924
• LogD (pH = 7.4): 0.90025765
• Log P: 1.0869895
• Molar Refractivity: 44.2253 cm^3
• Polarizability: 17.24503 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true