3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene

C20H27F5O — CID 145066077

IUPAC3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene
SMILESCC1CCC(C2CCC(C(F)(F)OC3=CC(F)C(F)C(F)=C3)CC2)CC1
InChIInChI=1S/C20H27F5O/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24,25)26-16-10-17(21)19(23)18(22)11-16/h10-15,17,19H,2-9H2,1H3
InChIKeyDRCGGSAIWSLTHX-UHFFFAOYSA-N
MW378.43 g/mol
LogP6.66
Rot. Bonds4

About 3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene

3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene (PubChem CID 145066077) has the molecular formula C20H27F5O and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene
PubChem CID145066077
Molecular FormulaC20H27F5O
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene
SMILESCC1CCC(C2CCC(C(F)(F)OC3=CC(F)C(F)C(F)=C3)CC2)CC1
InChIInChI=1S/C20H27F5O/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24,25)26-16-10-17(21)19(23)18(22)11-16/h10-15,17,19H,2-9H2,1H3
InChIKeyDRCGGSAIWSLTHX-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.66
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
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
3-[[4-(4-Ethyl-2,3-difluorocyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluoro-6-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 68361800
3-Ethoxy-6-[4-[[4-(4-ethylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-1,2-difluorocyclohexa-1,3-diene
CID 68362008

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene?
The IUPAC name of 3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene (CID 145066077) is 3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene.
What is the SMILES notation for 3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene?
The canonical SMILES for 3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene is CC1CCC(C2CCC(C(F)(F)OC3=CC(F)C(F)C(F)=C3)CC2)CC1.
What is the InChIKey of 3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene?
The InChIKey is DRCGGSAIWSLTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F5O/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24,25)26-16-10-17(21)19(23)18(22)11-16/h10-15,17,19H,2-9H2,1H3.
What are the key properties of 3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene?
3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene has a molecular weight of 378.43 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,5,6-trifluorocyclohexa-1,3-diene is sourced from PubChem (CID 145066077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).