2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

C22H33F3O — CID 67865238

IUPAC2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1
InChIInChI=1S/C22H33F3O/c1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)20-11-13-21(14-12-20)26-15-22(23,24)25/h11-13,16-19,21H,2-10,14-15H2,1H3
InChIKeyXSQRWIMBCWGWED-UHFFFAOYSA-N
MW370.50 g/mol
LogP6.84
Rot. Bonds5

About 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 67865238) has the molecular formula C22H33F3O and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID67865238
Molecular FormulaC22H33F3O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1
InChIInChI=1S/C22H33F3O/c1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)20-11-13-21(14-12-20)26-15-22(23,24)25/h11-13,16-19,21H,2-10,14-15H2,1H3
InChIKeyXSQRWIMBCWGWED-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599971
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599973
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
6,6-Difluoro-2-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-5-methyl-2,3-dihydropyran
CID 53709254
2-(4-Propylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 53788398
1-Cyclohexyl-4-(4-ethoxy-5,5,5-trifluoropent-1-enyl)cyclohexane
CID 53842951
6,6-Difluoro-5-methyl-2-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2,3-dihydropyran
CID 53984882
6,6-Difluoro-5-methyl-2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-dihydropyran
CID 53987618
6,6-Difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2,3-dihydropyran
CID 54228211
1-Cyclohexyl-4-(5,5,5-trifluoro-4-propoxypent-1-enyl)cyclohexane
CID 54396473
2-[4-(3,3-Difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran
CID 54424465

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 67865238) is 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1.
What is the InChIKey of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is XSQRWIMBCWGWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3O/c1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)20-11-13-21(14-12-20)26-15-22(23,24)25/h11-13,16-19,21H,2-10,14-15H2,1H3.
What are the key properties of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 370.50 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 67865238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).