3-(trifluoromethyl)azetidin-3-ol hydrochloride

• ChemBase ID: 238486
• Molecular Formular: C4H7ClF3NO
• Molecular Mass: 177.5526896
• Monoisotopic Mass: 177.01682619
• SMILES: C(C1(CNC1)O)(F)(F)F.Cl
• Canonical SMILES: FC(C1(O)CNC1)(F)F.Cl
• InChI: InChI=1S/C4H6F3NO.ClH/c5-4(6,7)3(9)1-8-2-3;/h8-9H,1-2H2;1H
• InChIKey: BWGPIPWVIWINLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)azetidin-3-ol hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)azetidin-3-ol hydrochloride
• Synonyms: 3-(trifluoromethyl)azetidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD13248564
• PubChem SID: 164294396
• PubChem CID: 46735152

CALCULATED PROPERTIES

• Acid pKa: 10.6259575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9883811
• LogD (pH = 7.4): -0.4308696
• Log P: -0.115873404
• Molar Refractivity: 24.0266 cm^3
• Polarizability: 9.240151 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.692

Product Information

• Purity: 95%