N-(2,2,2-trifluoroethyl)oxan-3-amine

• ChemBase ID: 236771
• Molecular Formular: C7H12F3NO
• Molecular Mass: 183.1714896
• Monoisotopic Mass: 183.08709867
• SMILES: C(CNC1COCCC1)(F)(F)F
• Canonical SMILES: FC(CNC1CCCOC1)(F)F
• InChI: InChI=1S/C7H12F3NO/c8-7(9,10)5-11-6-2-1-3-12-4-6/h6,11H,1-5H2
• InChIKey: ZNAJQMXLLJBWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18338944
• PubChem SID: 164292681
• PubChem CID: 63363393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0685452
• LogD (pH = 7.4): 1.1791967
• Log P: 1.1808068
• Molar Refractivity: 38.3982 cm^3
• Polarizability: 14.574034 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%