1,1-difluoro-4-(2-methylbutan-2-yl)cyclohexane

• ChemBase ID: 51400
• Molecular Formular: C11H20F2
• Molecular Mass: 190.2733064
• Monoisotopic Mass: 190.15330708
• SMILES: C1(CCC(CC1)C(C)(C)CC)(F)F
• Canonical SMILES: CCC(C1CCC(CC1)(F)F)(C)C
• InChI: InChI=1S/C11H20F2/c1-4-10(2,3)9-5-7-11(12,13)8-6-9/h9H,4-8H2,1-3H3
• InChIKey: WEZIKWSRZKJGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoro-4-(2-methylbutan-2-yl)cyclohexane
• IUPAC Traditional name: 1,1-difluoro-4-(2-methylbutan-2-yl)cyclohexane
• Synonyms: 4-(1,1-Dimethylpropyl)-1,1-difluorocyclohexane

Database IDs

• MDL Number: MFCD11226627
• PubChem SID: 162056163
• PubChem CID: 45790572

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9174907
• LogD (pH = 7.4): 3.9174907
• Log P: 3.9174907
• Molar Refractivity: 50.9761 cm^3
• Polarizability: 19.66373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%