1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane

C21H37F3 — CID 57322732

IUPAC1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C21H37F3/c1-2-3-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-5-16-21(22,23)24/h17-20H,2-16H2,1H3
InChIKeyMCYIZBXRTTVWHB-UHFFFAOYSA-N
MW346.52 g/mol
LogP7.91
Rot. Bonds8

About 1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane

1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane (PubChem CID 57322732) has the molecular formula C21H37F3 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
PubChem CID57322732
Molecular FormulaC21H37F3
Molecular Weight346.52 g/mol
Exact Mass346.28
IUPAC Name1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C21H37F3/c1-2-3-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-5-16-21(22,23)24/h17-20H,2-16H2,1H3
InChIKeyMCYIZBXRTTVWHB-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 57.91
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-pentyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57002742
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
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-cyclopentylcyclohexyl)cyclohexane
CID 146793992
1-(fluoromethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 18533814
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-heptyl-4-[4-[(E)-5,5,5-trifluoropent-1-enyl]cyclohexyl]cyclohexane
CID 139983585
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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane
CID 18964463

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane (CID 57322732) is 1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane is CCCCC1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane?
The InChIKey is MCYIZBXRTTVWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3/c1-2-3-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-5-16-21(22,23)24/h17-20H,2-16H2,1H3.
What are the key properties of 1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane?
1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane has a molecular weight of 346.52 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 57322732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).