1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane

C22H39F3O — CID 19026562

IUPAC1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCOC1CCC(C2CCC(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H39F3O/c1-2-3-4-5-6-7-16-26-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-22(23,24)25/h18-21H,2-17H2,1H3
InChIKeyAMLQEQHTCKMHRU-UHFFFAOYSA-N
MW376.55 g/mol
LogP7.68
Rot. Bonds10

About 1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane

1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane (PubChem CID 19026562) has the molecular formula C22H39F3O and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
PubChem CID19026562
Molecular FormulaC22H39F3O
Molecular Weight376.55 g/mol
Exact Mass376.30
IUPAC Name1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
SMILESCCCCCCCCOC1CCC(C2CCC(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H39F3O/c1-2-3-4-5-6-7-16-26-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-22(23,24)25/h18-21H,2-17H2,1H3
InChIKeyAMLQEQHTCKMHRU-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-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane (CID 19026562) is 1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane is CCCCCCCCOC1CCC(C2CCC(CC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane?
The InChIKey is AMLQEQHTCKMHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F3O/c1-2-3-4-5-6-7-16-26-21-14-12-20(13-15-21)19-10-8-18(9-11-19)17-22(23,24)25/h18-21H,2-17H2,1H3.
What are the key properties of 1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane?
1-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]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-octoxy-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19026562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).