3-amino-1-(difluoromethyl)cyclobutan-1-ol

• ChemBase ID: 242047
• Molecular Formular: C5H9F2NO
• Molecular Mass: 137.1278664
• Monoisotopic Mass: 137.06522035
• SMILES: NC1CC(O)(C1)C(F)F
• Canonical SMILES: FC(C1(O)CC(C1)N)F
• InChI: InChI=1S/C5H9F2NO/c6-4(7)5(9)1-3(8)2-5/h3-4,9H,1-2,8H2
• InChIKey: ZGQODFLUYKNYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(difluoromethyl)cyclobutan-1-ol
• IUPAC Traditional name: 3-amino-1-(difluoromethyl)cyclobutan-1-ol
• Synonyms: 3-amino-1-(difluoromethyl)cyclobutan-1-ol

Database IDs

• MDL Number: MFCD22421916
• PubChem SID: 164297957
• PubChem CID: 71756935

CALCULATED PROPERTIES

• Acid pKa: 12.476016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.865932
• LogD (pH = 7.4): -3.1400368
• Log P: -0.85752773
• Molar Refractivity: 27.7633 cm^3
• Polarizability: 11.010496 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%