5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene

C20H29F3O — CID 138526329

IUPAC5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1CCC(C2CCC(C3C=CC(OC(F)(F)F)=CC3)CC2)CC1
InChIInChI=1S/C20H29F3O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(13-11-18)24-20(21,22)23/h10,12-18H,2-9,11H2,1H3
InChIKeyMSJVYNQJXGALGO-UHFFFAOYSA-N
MW342.44 g/mol
LogP6.62
Rot. Bonds3

About 5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene

5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 138526329) has the molecular formula C20H29F3O and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID138526329
Molecular FormulaC20H29F3O
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1CCC(C2CCC(C3C=CC(OC(F)(F)F)=CC3)CC2)CC1
InChIInChI=1S/C20H29F3O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(13-11-18)24-20(21,22)23/h10,12-18H,2-9,11H2,1H3
InChIKeyMSJVYNQJXGALGO-UHFFFAOYSA-N
XLogP6.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(4-Ethenylcyclohexyl)-1,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 66612983
2-[4-(4-Ethylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865238
2-[4-(4-Pentylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865413
2-[4-(4-Butylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865672
2-[4-(4-Propylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865828
2-[4-(4-Hexylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67865831
2-[4-(4-Octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 67866032
4-[2-[4-(4-Methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol
CID 71083736
3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene
CID 88953178
3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 88953288
1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane
CID 89202331
4-[[4-[4-(4-Ethylcyclohexyl)cyclohexyl]-6-fluorocyclohexa-1,3-dien-1-yl]-difluoromethoxy]-1,2,6-trifluorocyclohexa-1,3-diene
CID 117943422

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene (CID 138526329) is 5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene is CC1CCC(C2CCC(C3C=CC(OC(F)(F)F)=CC3)CC2)CC1.
What is the InChIKey of 5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is MSJVYNQJXGALGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(13-11-18)24-20(21,22)23/h10,12-18H,2-9,11H2,1H3.
What are the key properties of 5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene?
5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 342.44 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 138526329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).