1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene

C22H29F3O — CID 67798961

IUPAC1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene
SMILESCCC1CCC(C2(c3ccc(OC(F)=C(F)F)cc3)CCCCC2)CC1
InChIInChI=1S/C22H29F3O/c1-2-16-6-8-17(9-7-16)22(14-4-3-5-15-22)18-10-12-19(13-11-18)26-21(25)20(23)24/h10-13,16-17H,2-9,14-15H2,1H3
InChIKeyFETFRPLWXGLEFG-UHFFFAOYSA-N
MW366.47 g/mol
LogP7.52
Rot. Bonds5

About 1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene

1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene (PubChem CID 67798961) has the molecular formula C22H29F3O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene.

Molecular Properties

Compound Name1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene
PubChem CID67798961
Molecular FormulaC22H29F3O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene
SMILESCCC1CCC(C2(c3ccc(OC(F)=C(F)F)cc3)CCCCC2)CC1
InChIInChI=1S/C22H29F3O/c1-2-16-6-8-17(9-7-16)22(14-4-3-5-15-22)18-10-12-19(13-11-18)26-21(25)20(23)24/h10-13,16-17H,2-9,14-15H2,1H3
InChIKeyFETFRPLWXGLEFG-UHFFFAOYSA-N
XLogP7.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene
CID 141324324
1-(1-cyclohexylcyclohexyl)-4-methylbenzene
CID 19365404
1,2-dichloro-4-[1-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]benzene
CID 54515841
1-(1-cyclohexyl-4-propylcyclohexyl)-4-fluorobenzene
CID 22392468
1-(1-cyclohexylcyclohexyl)-4-methylbenzene;formic acid
CID 19365403
1-(4-ethylcyclohexyl)-6-methoxy-2,3-dihydroinden-1-ol
CID 79374140
bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone
CID 141225020
1-(4-ethylcyclohexyl)-7-methoxy-3,4-dihydro-2H-naphthalen-1-amine
CID 79233573
cyclopropane;ethylcyclobutane;propane
CID 142456817
1-ethyl-4-[(1-methylcycloheptyl)methyl]cycloheptane
CID 123275153
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
CID 79428746

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene?
The IUPAC name of 1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene (CID 67798961) is 1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene.
What is the SMILES notation for 1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene?
The canonical SMILES for 1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene is CCC1CCC(C2(c3ccc(OC(F)=C(F)F)cc3)CCCCC2)CC1.
What is the InChIKey of 1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene?
The InChIKey is FETFRPLWXGLEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O/c1-2-16-6-8-17(9-7-16)22(14-4-3-5-15-22)18-10-12-19(13-11-18)26-21(25)20(23)24/h10-13,16-17H,2-9,14-15H2,1H3.
What are the key properties of 1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene?
1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene has a molecular weight of 366.47 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylcyclohexyl)cyclohexyl]-4-(1,2,2-trifluoroethenoxy)benzene is sourced from PubChem (CID 67798961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).