1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane

C23H41F3O — CID 19026583

IUPAC1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane
SMILESCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C23H41F3O/c1-2-3-4-8-18-27-22(23(24,25)26)13-9-10-19-14-16-21(17-15-19)20-11-6-5-7-12-20/h19-22H,2-18H2,1H3
InChIKeyBUCYGUKYTJQIMA-UHFFFAOYSA-N
MW390.57 g/mol
LogP8.07
Rot. Bonds11

About 1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane

1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane (PubChem CID 19026583) has the molecular formula C23H41F3O and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane
PubChem CID19026583
Molecular FormulaC23H41F3O
Molecular Weight390.57 g/mol
Exact Mass390.31
IUPAC Name1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane
SMILESCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C23H41F3O/c1-2-3-4-8-18-27-22(23(24,25)26)13-9-10-19-14-16-21(17-15-19)20-11-6-5-7-12-20/h19-22H,2-18H2,1H3
InChIKeyBUCYGUKYTJQIMA-UHFFFAOYSA-N
XLogP8.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane?
The IUPAC name of 1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane (CID 19026583) is 1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane.
What is the SMILES notation for 1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane?
The canonical SMILES for 1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane is CCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane?
The InChIKey is BUCYGUKYTJQIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F3O/c1-2-3-4-8-18-27-22(23(24,25)26)13-9-10-19-14-16-21(17-15-19)20-11-6-5-7-12-20/h19-22H,2-18H2,1H3.
What are the key properties of 1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane?
1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane has a molecular weight of 390.57 g/mol, XLogP of 8.07, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(5,5,5-trifluoro-4-hexoxypentyl)cyclohexane is sourced from PubChem (CID 19026583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).