4-(trifluoromethyl)oxan-4-amine hydrochloride

• ChemBase ID: 284140
• Molecular Formular: C6H11ClF3NO
• Molecular Mass: 205.6058496
• Monoisotopic Mass: 205.04812632
• SMILES: C(C1(N)CCOCC1)(F)(F)F.Cl
• Canonical SMILES: FC(C1(N)CCOCC1)(F)F.Cl
• InChI: InChI=1S/C6H10F3NO.ClH/c7-6(8,9)5(10)1-3-11-4-2-5;/h1-4,10H2;1H
• InChIKey: OWTXHERLFKABLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)oxan-4-amine hydrochloride
• IUPAC Traditional name: 4-(trifluoromethyl)oxan-4-amine hydrochloride
• Synonyms: 4-(trifluoromethyl)oxan-4-amine hydrochloride

Database IDs

• MDL Number: MFCD20502079
• PubChem SID: 180669671
• PubChem CID: 54595883

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19646646
• LogD (pH = 7.4): 0.20604405
• Log P: 0.21459219
• Molar Refractivity: 33.734 cm^3
• Polarizability: 12.799218 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%