1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane

C27H49F3O — CID 19026631

IUPAC1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane
SMILESCCCCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C27H49F3O/c1-2-3-4-5-6-7-8-12-22-31-26(27(28,29)30)17-13-14-23-18-20-25(21-19-23)24-15-10-9-11-16-24/h23-26H,2-22H2,1H3
InChIKeyJOYAERKXIJXCTC-UHFFFAOYSA-N
MW446.68 g/mol
LogP9.63
Rot. Bonds15

About 1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane

1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane (PubChem CID 19026631) has the molecular formula C27H49F3O and a molecular weight of 446.68 g/mol. Its IUPAC name is 1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane
PubChem CID19026631
Molecular FormulaC27H49F3O
Molecular Weight446.68 g/mol
Exact Mass446.37
IUPAC Name1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane
SMILESCCCCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C27H49F3O/c1-2-3-4-5-6-7-8-12-22-31-26(27(28,29)30)17-13-14-23-18-20-25(21-19-23)24-15-10-9-11-16-24/h23-26H,2-22H2,1H3
InChIKeyJOYAERKXIJXCTC-UHFFFAOYSA-N
XLogP9.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 59.63
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-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane?
The IUPAC name of 1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane (CID 19026631) is 1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane.
What is the SMILES notation for 1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane?
The canonical SMILES for 1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane is CCCCCCCCCCOC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane?
The InChIKey is JOYAERKXIJXCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49F3O/c1-2-3-4-5-6-7-8-12-22-31-26(27(28,29)30)17-13-14-23-18-20-25(21-19-23)24-15-10-9-11-16-24/h23-26H,2-22H2,1H3.
What are the key properties of 1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane?
1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane has a molecular weight of 446.68 g/mol, XLogP of 9.63, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(4-decoxy-5,5,5-trifluoropentyl)cyclohexane is sourced from PubChem (CID 19026631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).