N-(2,2-difluoroethyl)oxan-4-amine hydrochloride

• ChemBase ID: 236779
• Molecular Formular: C7H14ClF2NO
• Molecular Mass: 201.6419664
• Monoisotopic Mass: 201.07319819
• SMILES: N(CC(F)F)C1CCOCC1.Cl
• Canonical SMILES: FC(CNC1CCOCC1)F.Cl
• InChI: InChI=1S/C7H13F2NO.ClH/c8-7(9)5-10-6-1-3-11-4-2-6;/h6-7,10H,1-5H2;1H
• InChIKey: UNQRTAXHDZAPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)oxan-4-amine hydrochloride
• IUPAC Traditional name: N-(2,2-difluoroethyl)oxan-4-amine hydrochloride
• Synonyms: N-(2,2-difluoroethyl)oxan-4-amine hydrochloride

Database IDs

• MDL Number: MFCD22369857
• PubChem SID: 164292689
• PubChem CID: 71755785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5556427
• LogD (pH = 7.4): -0.018537482
• Log P: 0.23464337
• Molar Refractivity: 37.7293 cm^3
• Polarizability: 14.664775 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.311

Product Information

• Purity: 95%