1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane

C20H36F2 — CID 18659068

IUPAC1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(C(F)F)CC2)CC1
InChIInChI=1S/C20H36F2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h16-20H,2-15H2,1H3
InChIKeyCRNGGMISHYFPIA-UHFFFAOYSA-N
MW314.50 g/mol
LogP7.22
Rot. Bonds8

About 1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane

1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane (PubChem CID 18659068) has the molecular formula C20H36F2 and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane
PubChem CID18659068
Molecular FormulaC20H36F2
Molecular Weight314.50 g/mol
Exact Mass314.28
IUPAC Name1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(C(F)F)CC2)CC1
InChIInChI=1S/C20H36F2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h16-20H,2-15H2,1H3
InChIKeyCRNGGMISHYFPIA-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.50
LogP ≤ 57.22
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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Related Compounds

1-(difluoromethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18659073
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-(2-fluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 22375166
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
1-(1,2-dibromoethyl)-4-(4-heptylcyclohexyl)cyclohexane
CID 141109474

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane?
The IUPAC name of 1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane (CID 18659068) is 1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane is CCCCCCCC1CCC(C2CCC(C(F)F)CC2)CC1.
What is the InChIKey of 1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane?
The InChIKey is CRNGGMISHYFPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h16-20H,2-15H2,1H3.
What are the key properties of 1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane?
1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane has a molecular weight of 314.50 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-(4-heptylcyclohexyl)cyclohexane is sourced from PubChem (CID 18659068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).