3-amino-1,1-difluorobutan-2-ol hydrochloride

• ChemBase ID: 268655
• Molecular Formular: C4H10ClF2NO
• Molecular Mass: 161.5781064
• Monoisotopic Mass: 161.04189807
• SMILES: C(C(F)F)(C(N)C)O.Cl
• Canonical SMILES: CC(C(C(F)F)O)N.Cl
• InChI: InChI=1S/C4H9F2NO.ClH/c1-2(7)3(8)4(5)6;/h2-4,8H,7H2,1H3;1H
• InChIKey: ZDJVVRZLIVBZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1-difluorobutan-2-ol hydrochloride
• IUPAC Traditional name: 3-amino-1,1-difluorobutan-2-ol hydrochloride
• Synonyms: 3-amino-1,1-difluorobutan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD16622172
• PubChem SID: 164324565
• PubChem CID: 47003382

CALCULATED PROPERTIES

• Acid pKa: 12.255025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.374578
• LogD (pH = 7.4): -2.565508
• Log P: -0.37288305
• Molar Refractivity: 24.8605 cm^3
• Polarizability: 9.904781 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.631

Product Information

• Purity: 95%