3-amino-1,1-difluoropropan-2-ol

• ChemBase ID: 235031
• Molecular Formular: C3H7F2NO
• Molecular Mass: 111.0905864
• Monoisotopic Mass: 111.04957029
• SMILES: C(C(F)F)(O)CN
• Canonical SMILES: NCC(C(F)F)O
• InChI: InChI=1S/C3H7F2NO/c4-3(5)2(7)1-6/h2-3,7H,1,6H2
• InChIKey: RHVLBJPNWATWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16805790
• PubChem SID: 164290941
• PubChem CID: 19604985

CALCULATED PROPERTIES

• Acid pKa: 12.42504
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7691762
• LogD (pH = 7.4): -2.7697973
• Log P: -0.78945804
• Molar Refractivity: 20.4417 cm^3
• Polarizability: 8.136657 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.94

Product Information

• Purity: 95%