1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene

C22H31F5O — CID 150611545

IUPAC1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2CCC(C3(OC(F)(F)F)CC=CC(F)=C3F)CC2)CC1
InChIInChI=1S/C22H31F5O/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)21(28-22(25,26)27)14-3-5-19(23)20(21)24/h3,5,15-18H,2,4,6-14H2,1H3
InChIKeyITZPLFYBMIYMFU-UHFFFAOYSA-N
MW406.48 g/mol
LogP7.78
Rot. Bonds5

About 1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene

1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 150611545) has the molecular formula C22H31F5O and a molecular weight of 406.48 g/mol. Its IUPAC name is 1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID150611545
Molecular FormulaC22H31F5O
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC Name1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2CCC(C3(OC(F)(F)F)CC=CC(F)=C3F)CC2)CC1
InChIInChI=1S/C22H31F5O/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)21(28-22(25,26)27)14-3-5-19(23)20(21)24/h3,5,15-18H,2,4,6-14H2,1H3
InChIKeyITZPLFYBMIYMFU-UHFFFAOYSA-N
XLogP7.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-fluoro-2-(4-propylcyclohexyl)-5-(1,1,2-trifluoroethoxy)-1H-naphthalene
CID 18411070
3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene
CID 19695391
1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene
CID 19695394
5-fluoro-2-(4-propylcyclohexyl)-5-(trifluoromethoxy)-1H-naphthalene
CID 21870069
1,3-Difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene
CID 22080241
1,3-Difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,4-diene
CID 22080381
2-[4-(3,3-Difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran
CID 54424465
6,6-Difluoro-5-methyl-2-[4-(4-methylcyclohexyl)cyclohexyl]-2,3-dihydropyran
CID 54507333
6-Fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67589298
5-[4-(5-Fluoropent-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67590185
2-Ethyl-5-[4-(4-propylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67823550
2-Ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67823799

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene (CID 150611545) is 1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene is CCCC1CCC(C2CCC(C3(OC(F)(F)F)CC=CC(F)=C3F)CC2)CC1.
What is the InChIKey of 1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is ITZPLFYBMIYMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5O/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)21(28-22(25,26)27)14-3-5-19(23)20(21)24/h3,5,15-18H,2,4,6-14H2,1H3.
What are the key properties of 1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene?
1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 406.48 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 150611545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).