methyl 2-amino-4,4-difluorobutanoate hydrochloride

• ChemBase ID: 244695
• Molecular Formular: C5H10ClF2NO2
• Molecular Mass: 189.5882064
• Monoisotopic Mass: 189.03681269
• SMILES: C(C(C(=O)OC)N)C(F)F.Cl
• Canonical SMILES: COC(=O)C(CC(F)F)N.Cl
• InChI: InChI=1S/C5H9F2NO2.ClH/c1-10-5(9)3(8)2-4(6)7;/h3-4H,2,8H2,1H3;1H
• InChIKey: LTLMGMDHRNVCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4,4-difluorobutanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-4,4-difluorobutanoate hydrochloride
• Synonyms: methyl 2-amino-4,4-difluorobutanoate hydrochloride

Database IDs

• MDL Number: MFCD22741232
• PubChem SID: 164300605
• PubChem CID: 71757569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7704755
• LogD (pH = 7.4): -0.27725428
• Log P: -0.052986346
• Molar Refractivity: 29.53 cm^3
• Polarizability: 11.962366 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.764

Product Information

• Purity: 95%