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

C22H39F3O — CID 19026610

IUPAC1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane
SMILESCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C22H39F3O/c1-2-3-7-17-26-21(22(23,24)25)12-8-9-18-13-15-20(16-14-18)19-10-5-4-6-11-19/h18-21H,2-17H2,1H3
InChIKeyXUCPROQUISPLMD-UHFFFAOYSA-N
MW376.55 g/mol
LogP7.68
Rot. Bonds10

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

1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane (PubChem CID 19026610) has the molecular formula C22H39F3O and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane
PubChem CID19026610
Molecular FormulaC22H39F3O
Molecular Weight376.55 g/mol
Exact Mass376.30
IUPAC Name1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane
SMILESCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C22H39F3O/c1-2-3-7-17-26-21(22(23,24)25)12-8-9-18-13-15-20(16-14-18)19-10-5-4-6-11-19/h18-21H,2-17H2,1H3
InChIKeyXUCPROQUISPLMD-UHFFFAOYSA-N
XLogP7.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 57.68
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-pentoxypentyl)cyclohexane?
The IUPAC name of 1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane (CID 19026610) is 1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane.
What is the SMILES notation for 1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane?
The canonical SMILES for 1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane is CCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane?
The InChIKey is XUCPROQUISPLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F3O/c1-2-3-7-17-26-21(22(23,24)25)12-8-9-18-13-15-20(16-14-18)19-10-5-4-6-11-19/h18-21H,2-17H2,1H3.
What are the key properties of 1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane?
1-cyclohexyl-4-(5,5,5-trifluoro-4-pentoxypentyl)cyclohexane has a molecular weight of 376.55 g/mol, XLogP of 7.68, 10 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-pentoxypentyl)cyclohexane is sourced from PubChem (CID 19026610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).