4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene

C20H17F5S — CID 137383925

IUPAC4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene
SMILESCC1CCC(c2ccc3c(sc4c(F)c(C(F)(F)F)ccc43)c2F)CC1
InChIInChI=1S/C20H17F5S/c1-10-2-4-11(5-3-10)12-6-7-13-14-8-9-15(20(23,24)25)17(22)19(14)26-18(13)16(12)21/h6-11H,2-5H2,1H3
InChIKeyGPDFMKGTGVUYAI-UHFFFAOYSA-N
MW384.41 g/mol
LogP7.65
Rot. Bonds1

About 4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene

4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene (PubChem CID 137383925) has the molecular formula C20H17F5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene.

Molecular Properties

Compound Name4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene
PubChem CID137383925
Molecular FormulaC20H17F5S
Molecular Weight384.41 g/mol
Exact Mass384.10
IUPAC Name4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene
SMILESCC1CCC(c2ccc3c(sc4c(F)c(C(F)(F)F)ccc43)c2F)CC1
InChIInChI=1S/C20H17F5S/c1-10-2-4-11(5-3-10)12-6-7-13-14-8-9-15(20(23,24)25)17(22)19(14)26-18(13)16(12)21/h6-11H,2-5H2,1H3
InChIKeyGPDFMKGTGVUYAI-UHFFFAOYSA-N
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.41
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethyl)dibenzofuran
CID 134521717
2-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]-5-fluorothiophene
CID 153380787
4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]cyclohexan-1-one
CID 143909524
4,6-difluoro-3-methyl-7-(4-methylcyclohexyl)dibenzofuran;molecular hydrogen
CID 160681827
1-cyclohexyl-4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]-2,3-difluorobenzene
CID 123193777
4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene
CID 159861978
1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 131991209
2-[[2,3-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3,4-trifluoro-5-(4-methylcyclohexyl)benzene
CID 20705643
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane
CID 142540994
2-fluoro-4-methyl-1-(4-methylcyclohexyl)benzene
CID 126578544
3-fluoro-1,2-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 71046263
1-ethenyl-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 90893098

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene?
The IUPAC name of 4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene (CID 137383925) is 4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene.
What is the SMILES notation for 4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene?
The canonical SMILES for 4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene is CC1CCC(c2ccc3c(sc4c(F)c(C(F)(F)F)ccc43)c2F)CC1.
What is the InChIKey of 4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene?
The InChIKey is GPDFMKGTGVUYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5S/c1-10-2-4-11(5-3-10)12-6-7-13-14-8-9-15(20(23,24)25)17(22)19(14)26-18(13)16(12)21/h6-11H,2-5H2,1H3.
What are the key properties of 4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene?
4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene has a molecular weight of 384.41 g/mol, XLogP of 7.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-(4-methylcyclohexyl)-7-(trifluoromethyl)dibenzothiophene is sourced from PubChem (CID 137383925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).