3,3-difluoro-8-azabicyclo[3.2.1]octane hydrochloride

• ChemBase ID: 63483
• Molecular Formular: C7H12ClF2N
• Molecular Mass: 183.6266864
• Monoisotopic Mass: 183.06263351
• SMILES: C12CCC(N1)CC(C2)(F)F.Cl
• Canonical SMILES: FC1(F)CC2CCC(C1)N2.Cl
• InChI: InChI=1S/C7H11F2N.ClH/c8-7(9)3-5-1-2-6(4-7)10-5;/h5-6,10H,1-4H2;1H
• InChIKey: NGTCPVASXFKEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoro-8-azabicyclo[3.2.1]octane hydrochloride
• IUPAC Traditional name: 3,3-difluoro-8-azabicyclo[3.2.1]octane hydrochloride
• Synonyms: 3,3-Difluoro-8-azabicyclo[3.2.1]octane hydrochloride

Database IDs

• CAS Number: 1234616-11-5
• MDL Number: MFCD17016071
• PubChem SID: 162029222
• PubChem CID: 57416927

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8272014
• LogD (pH = 7.4): -1.3156707
• Log P: 1.4021771
• Molar Refractivity: 33.1774 cm^3
• Polarizability: 13.2005205 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%