methyl 10,10-difluoropentacyclo[5.3.0.0^{2,5}.0^{3,9}.0^{4,8}]decane-2-carboxylate

• ChemBase ID: 96279
• Molecular Formular: C12H12F2O2
• Molecular Mass: 226.2192864
• Monoisotopic Mass: 226.08053606
• SMILES: FC1(C2C3(C4C1C1C4C3CC21)C(=O)OC)F
• Canonical SMILES: COC(=O)C12C3CC4C2C(C2C1C3C42)(F)F
• InChI: InChI=1S/C12H12F2O2/c1-16-10(15)11-4-2-3-5-6(4)7(11)8(5)12(13,14)9(3)11/h3-9H,2H2,1H3
• InChIKey: HZUCKQVPGJAKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 10,10-difluoropentacyclo[5.3.0.0^{2,5}.0^{3,9}.0^{4,8}]decane-2-carboxylate
• IUPAC Traditional name: methyl 10,10-difluoropentacyclo[5.3.0.0^{2,5}.0^{3,9}.0^{4,8}]decane-2-carboxylate
• Synonyms: methyl 10,10-difluoropentacyclo[5.3.0.0~2,5~.0~3,9~.0~4,8~]decane-2-carboxylate

Database IDs

• MDL Number: MFCD00995045
• PubChem SID: 162082928
• PubChem CID: 2781250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8394854
• LogD (pH = 7.4): 0.8394854
• Log P: 0.8394854
• Molar Refractivity: 49.6748 cm^3
• Polarizability: 19.579266 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true