(1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane

• ChemBase ID: 282038
• Molecular Formular: C6H8F3NO
• Molecular Mass: 167.1290296
• Monoisotopic Mass: 167.05579854
• SMILES: [C@@H]1([C@H]2[C@@H]1OCCN2)C(F)(F)F
• Canonical SMILES: FC([C@@H]1[C@@H]2[C@H]1NCCO2)(F)F
• InChI: InChI=1S/C6H8F3NO/c7-6(8,9)3-4-5(3)11-2-1-10-4/h3-5,10H,1-2H2/t3-,4-,5+/m0/s1
• InChIKey: XZVIYSKMCODTKK-VAYJURFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane
• IUPAC Traditional name: (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane
• Synonyms: (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane

Database IDs

• MDL Number: MFCD16990696
• PubChem SID: 180667569
• PubChem CID: 50989352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1461569
• LogD (pH = 7.4): 0.2085933
• Log P: 0.35093248
• Molar Refractivity: 31.1468 cm^3
• Polarizability: 12.134529 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.83

Product Information

• Purity: 95%