7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane

• ChemBase ID: 282230
• Molecular Formular: C5H7F2NO
• Molecular Mass: 135.1119864
• Monoisotopic Mass: 135.04957029
• SMILES: C1(C2C1OCCN2)(F)F
• Canonical SMILES: FC1(F)C2C1NCCO2
• InChI: InChI=1S/C5H7F2NO/c6-5(7)3-4(5)9-2-1-8-3/h3-4,8H,1-2H2
• InChIKey: SPSDUMGUYKJJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane
• IUPAC Traditional name: 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane
• Synonyms: 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane

Database IDs

• MDL Number: MFCD17480505
• PubChem SID: 180667761
• PubChem CID: 50989414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19092496
• LogD (pH = 7.4): 0.23665762
• Log P: 0.237273
• Molar Refractivity: 25.8073 cm^3
• Polarizability: 10.399657 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.993

Product Information

• Purity: 95%