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

• ChemBase ID: 267977
• Molecular Formular: C4H9F2NO
• Molecular Mass: 125.1171664
• Monoisotopic Mass: 125.06522035
• SMILES: C(C(F)F)(C(N)C)O
• Canonical SMILES: CC(C(C(F)F)O)N
• InChI: InChI=1S/C4H9F2NO/c1-2(7)3(8)4(5)6/h2-4,8H,7H2,1H3
• InChIKey: SOYUYPDTPGLAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622047
• PubChem SID: 164323887
• PubChem CID: 47003183

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%