1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane

C18H30F2 — CID 18396518

IUPAC1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCCC(=C(F)F)C2)CC1
InChIInChI=1S/C18H30F2/c1-2-3-4-6-14-9-11-15(12-10-14)16-7-5-8-17(13-16)18(19)20/h14-16H,2-13H2,1H3
InChIKeyXZQYNWUIBYBPGB-UHFFFAOYSA-N
MW284.43 g/mol
LogP6.71
Rot. Bonds5

About 1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane

1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane (PubChem CID 18396518) has the molecular formula C18H30F2 and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane
PubChem CID18396518
Molecular FormulaC18H30F2
Molecular Weight284.43 g/mol
Exact Mass284.23
IUPAC Name1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCCC(=C(F)F)C2)CC1
InChIInChI=1S/C18H30F2/c1-2-3-4-6-14-9-11-15(12-10-14)16-7-5-8-17(13-16)18(19)20/h14-16H,2-13H2,1H3
InChIKeyXZQYNWUIBYBPGB-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.43
LogP ≤ 56.71
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-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane (CID 18396518) is 1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCCC(=C(F)F)C2)CC1.
What is the InChIKey of 1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is XZQYNWUIBYBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2/c1-2-3-4-6-14-9-11-15(12-10-14)16-7-5-8-17(13-16)18(19)20/h14-16H,2-13H2,1H3.
What are the key properties of 1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane?
1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 284.43 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylidene)-3-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 18396518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).