6-(fluoromethyl)-3-azabicyclo[4.1.0]heptane

• ChemBase ID: 282239
• Molecular Formular: C7H12FN
• Molecular Mass: 129.1752832
• Monoisotopic Mass: 129.09537761
• SMILES: C12(CC1CNCC2)CF
• Canonical SMILES: FCC12CCNCC2C1
• InChI: InChI=1S/C7H12FN/c8-5-7-1-2-9-4-6(7)3-7/h6,9H,1-5H2
• InChIKey: VKXJFGBRBGYUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(fluoromethyl)-3-azabicyclo[4.1.0]heptane
• IUPAC Traditional name: 6-(fluoromethyl)-3-azabicyclo[4.1.0]heptane
• Synonyms: 6-(fluoromethyl)-3-azabicyclo[4.1.0]heptane

Database IDs

• MDL Number: MFCD17480515
• PubChem SID: 180667770
• PubChem CID: 50989448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.92001
• LogD (pH = 7.4): -2.4630117
• Log P: 0.31155276
• Molar Refractivity: 34.0101 cm^3
• Polarizability: 13.389202 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.482

Product Information

• Purity: 95%