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

C25H44F2 — CID 19842708

IUPAC1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane
SMILESCCCCCCCCCCCC1CCC(C2CCC(C=C(F)F)CC2)CC1
InChIInChI=1S/C25H44F2/c1-2-3-4-5-6-7-8-9-10-11-21-12-16-23(17-13-21)24-18-14-22(15-19-24)20-25(26)27/h20-24H,2-19H2,1H3
InChIKeyGQTWCODANUJURA-UHFFFAOYSA-N
MW382.62 g/mol
LogP9.30
Rot. Bonds12

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

1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane (PubChem CID 19842708) has the molecular formula C25H44F2 and a molecular weight of 382.62 g/mol. Its IUPAC name is 1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane
PubChem CID19842708
Molecular FormulaC25H44F2
Molecular Weight382.62 g/mol
Exact Mass382.34
IUPAC Name1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane
SMILESCCCCCCCCCCCC1CCC(C2CCC(C=C(F)F)CC2)CC1
InChIInChI=1S/C25H44F2/c1-2-3-4-5-6-7-8-9-10-11-21-12-16-23(17-13-21)24-18-14-22(15-19-24)20-25(26)27/h20-24H,2-19H2,1H3
InChIKeyGQTWCODANUJURA-UHFFFAOYSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 59.30
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-undecylcyclohexyl)cyclohexane?
The IUPAC name of 1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane (CID 19842708) is 1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane is CCCCCCCCCCCC1CCC(C2CCC(C=C(F)F)CC2)CC1.
What is the InChIKey of 1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane?
The InChIKey is GQTWCODANUJURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44F2/c1-2-3-4-5-6-7-8-9-10-11-21-12-16-23(17-13-21)24-18-14-22(15-19-24)20-25(26)27/h20-24H,2-19H2,1H3.
What are the key properties of 1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane?
1-(2,2-difluoroethenyl)-4-(4-undecylcyclohexyl)cyclohexane has a molecular weight of 382.62 g/mol, XLogP of 9.30, 12 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-undecylcyclohexyl)cyclohexane is sourced from PubChem (CID 19842708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).