N-(2,2,2-trifluoroethyl)oxolan-3-amine hydrochloride

• ChemBase ID: 237740
• Molecular Formular: C6H11ClF3NO
• Molecular Mass: 205.6058496
• Monoisotopic Mass: 205.04812632
• SMILES: C(CNC1CCOC1)(F)(F)F.Cl
• Canonical SMILES: FC(CNC1COCC1)(F)F.Cl
• InChI: InChI=1S/C6H10F3NO.ClH/c7-6(8,9)4-10-5-1-2-11-3-5;/h5,10H,1-4H2;1H
• InChIKey: GEHIXUNRQKVMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)oxolan-3-amine hydrochloride
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)oxolan-3-amine hydrochloride
• Synonyms: N-(2,2,2-trifluoroethyl)oxolan-3-amine hydrochloride

Database IDs

• MDL Number: MFCD22369989
• PubChem SID: 164293650
• PubChem CID: 71755996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5889189
• LogD (pH = 7.4): 0.6624217
• Log P: 0.6634441
• Molar Refractivity: 33.7536 cm^3
• Polarizability: 12.799053 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.375

Product Information

• Purity: 95%