1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane

C21H37F3O — CID 19026573

IUPAC1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane
SMILESCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C21H37F3O/c1-2-3-16-25-20(21(22,23)24)11-7-8-17-12-14-19(15-13-17)18-9-5-4-6-10-18/h17-20H,2-16H2,1H3
InChIKeyUOFPGJUUKOMHPQ-UHFFFAOYSA-N
MW362.52 g/mol
LogP7.29
Rot. Bonds9

About 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane

1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane (PubChem CID 19026573) has the molecular formula C21H37F3O and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane.

Molecular Properties

Compound Name1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane
PubChem CID19026573
Molecular FormulaC21H37F3O
Molecular Weight362.52 g/mol
Exact Mass362.28
IUPAC Name1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane
SMILESCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C21H37F3O/c1-2-3-16-25-20(21(22,23)24)11-7-8-17-12-14-19(15-13-17)18-9-5-4-6-10-18/h17-20H,2-16H2,1H3
InChIKeyUOFPGJUUKOMHPQ-UHFFFAOYSA-N
XLogP7.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane?
The IUPAC name of 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane (CID 19026573) is 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane.
What is the SMILES notation for 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane?
The canonical SMILES for 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane is CCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane?
The InChIKey is UOFPGJUUKOMHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3O/c1-2-3-16-25-20(21(22,23)24)11-7-8-17-12-14-19(15-13-17)18-9-5-4-6-10-18/h17-20H,2-16H2,1H3.
What are the key properties of 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane?
1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane has a molecular weight of 362.52 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-5,5,5-trifluoropentyl)-4-cyclohexylcyclohexane is sourced from PubChem (CID 19026573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).