1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane

C24H43F3 — CID 18597230

IUPAC1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(CCCC)(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H43F3/c1-3-5-7-8-9-10-20-11-13-21(14-12-20)22-15-18-23(19-16-22,17-6-4-2)24(25,26)27/h20-22H,3-19H2,1-2H3
InChIKeyVGOJTNCZVFAZHU-UHFFFAOYSA-N
MW388.60 g/mol
LogP9.08
Rot. Bonds10

About 1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane

1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane (PubChem CID 18597230) has the molecular formula C24H43F3 and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane
PubChem CID18597230
Molecular FormulaC24H43F3
Molecular Weight388.60 g/mol
Exact Mass388.33
IUPAC Name1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane
SMILESCCCCCCCC1CCC(C2CCC(CCCC)(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H43F3/c1-3-5-7-8-9-10-20-11-13-21(14-12-20)22-15-18-23(19-16-22,17-6-4-2)24(25,26)27/h20-22H,3-19H2,1-2H3
InChIKeyVGOJTNCZVFAZHU-UHFFFAOYSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 59.08
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

4-(4-butylcyclohexyl)-1-heptyl-1-(trifluoromethyl)cyclohexane
CID 19819404
1-pentyl-4-(4-propylcyclohexyl)-1-(trifluoromethyl)cyclohexane
CID 19819398
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-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-[4-(3-fluoropropyl)cyclohexyl]-4-[2-(4-hexylcyclohexyl)ethyl]cyclohexane
CID 19352474
1-ethyl-1-hexyl-4-(4-hexylcyclohexyl)cyclohexane
CID 18597123
1-(fluoromethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 18533814
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane (CID 18597230) is 1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane is CCCCCCCC1CCC(C2CCC(CCCC)(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane?
The InChIKey is VGOJTNCZVFAZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F3/c1-3-5-7-8-9-10-20-11-13-21(14-12-20)22-15-18-23(19-16-22,17-6-4-2)24(25,26)27/h20-22H,3-19H2,1-2H3.
What are the key properties of 1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane?
1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane has a molecular weight of 388.60 g/mol, XLogP of 9.08, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(4-heptylcyclohexyl)-1-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 18597230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).