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

• ChemBase ID: 277782
• Molecular Formular: C7H11F2N
• Molecular Mass: 147.1657464
• Monoisotopic Mass: 147.0859558
• SMILES: C1(CC2NC(C1)CC2)(F)F
• Canonical SMILES: FC1(F)CC2CCC(C1)N2
• InChI: InChI=1S/C7H11F2N/c8-7(9)3-5-1-2-6(4-7)10-5/h5-6,10H,1-4H2
• InChIKey: AKJFMHVBXXBGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686527
• PubChem SID: 164333692
• PubChem CID: 54594752

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

Physical Property

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%