methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride

• ChemBase ID: 98272
• Molecular Formular: C5H9ClF3NO2
• Molecular Mass: 207.5786696
• Monoisotopic Mass: 207.02739087
• SMILES: NC(CC(F)(F)F)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C(CC(F)(F)F)N.Cl
• InChI: InChI=1S/C5H8F3NO2.ClH/c1-11-4(10)3(9)2-5(6,7)8;/h3H,2,9H2,1H3;1H
• InChIKey: LGGNXCVKSJMQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
• Synonyms: Methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride; 4,4,4-Trifluoro-alpha-homoalanine methyl ester hydrochloride

Database IDs

• MDL Number: MFCD08532483
• PubChem SID: 162084722
• PubChem CID: 44717559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4585603
• LogD (pH = 7.4): -0.015310162
• Log P: 0.17177024
• Molar Refractivity: 30.4197 cm^3
• Polarizability: 11.941014 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true