4-tert-butyl-1,1-difluorocyclohexane

• ChemBase ID: 93360
• Molecular Formular: C10H18F2
• Molecular Mass: 176.2467264
• Monoisotopic Mass: 176.13765702
• SMILES: FC1(CCC(C(C)(C)C)CC1)F
• Canonical SMILES: CC(C1CCC(CC1)(F)F)(C)C
• InChI: InChI=1S/C10H18F2/c1-9(2,3)8-4-6-10(11,12)7-5-8/h8H,4-7H2,1-3H3
• InChIKey: PZMAZSVVXRCWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1,1-difluorocyclohexane
• IUPAC Traditional name: 4-tert-butyl-1,1-difluorocyclohexane
• Synonyms: 1-tert-Butyl-4,4-difluorocyclohexane

Database IDs

• CAS Number: 19422-34-5
• MDL Number: MFCD03788492
• PubChem SID: 162080045
• PubChem CID: 640499

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.472922
• LogD (pH = 7.4): 3.472922
• Log P: 3.472922
• Molar Refractivity: 46.3751 cm^3
• Polarizability: 17.834768 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant