1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane

C22H38F2 — CID 19842716

IUPAC1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane
SMILESCCCCCCCCC1CCC(C2CCC(C=C(F)F)CC2)CC1
InChIInChI=1S/C22H38F2/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(12-16-21)17-22(23)24/h17-21H,2-16H2,1H3
InChIKeySCLNEEPIBBIKMO-UHFFFAOYSA-N
MW340.54 g/mol
LogP8.13
Rot. Bonds9

About 1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane

1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane (PubChem CID 19842716) has the molecular formula C22H38F2 and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane
PubChem CID19842716
Molecular FormulaC22H38F2
Molecular Weight340.54 g/mol
Exact Mass340.29
IUPAC Name1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane
SMILESCCCCCCCCC1CCC(C2CCC(C=C(F)F)CC2)CC1
InChIInChI=1S/C22H38F2/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(12-16-21)17-22(23)24/h17-21H,2-16H2,1H3
InChIKeySCLNEEPIBBIKMO-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane?
The IUPAC name of 1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane (CID 19842716) is 1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane is CCCCCCCCC1CCC(C2CCC(C=C(F)F)CC2)CC1.
What is the InChIKey of 1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane?
The InChIKey is SCLNEEPIBBIKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(12-16-21)17-22(23)24/h17-21H,2-16H2,1H3.
What are the key properties of 1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane?
1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane has a molecular weight of 340.54 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethenyl)-4-(4-octylcyclohexyl)cyclohexane is sourced from PubChem (CID 19842716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).