1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane

C17H28F4 — CID 118971137

IUPAC1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
SMILESCC1CCC(C2CCC(CCC(C)(F)F)CC2)C(F)C1F
InChIInChI=1S/C17H28F4/c1-11-3-8-14(16(19)15(11)18)13-6-4-12(5-7-13)9-10-17(2,20)21/h11-16H,3-10H2,1-2H3
InChIKeySBOKEGMMDZUUQP-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.95
Rot. Bonds4

About 1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane

1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane (PubChem CID 118971137) has the molecular formula C17H28F4 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane.

Molecular Properties

Compound Name1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
PubChem CID118971137
Molecular FormulaC17H28F4
Molecular Weight308.40 g/mol
Exact Mass308.21
IUPAC Name1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
SMILESCC1CCC(C2CCC(CCC(C)(F)F)CC2)C(F)C1F
InChIInChI=1S/C17H28F4/c1-11-3-8-14(16(19)15(11)18)13-6-4-12(5-7-13)9-10-17(2,20)21/h11-16H,3-10H2,1-2H3
InChIKeySBOKEGMMDZUUQP-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
The IUPAC name of 1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane (CID 118971137) is 1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane.
What is the SMILES notation for 1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
The canonical SMILES for 1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane is CC1CCC(C2CCC(CCC(C)(F)F)CC2)C(F)C1F.
What is the InChIKey of 1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
The InChIKey is SBOKEGMMDZUUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F4/c1-11-3-8-14(16(19)15(11)18)13-6-4-12(5-7-13)9-10-17(2,20)21/h11-16H,3-10H2,1-2H3.
What are the key properties of 1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane has a molecular weight of 308.40 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane is sourced from PubChem (CID 118971137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).