4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene

C44H40F10O2S2 — CID 159861978

IUPAC4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene
SMILESCCCC1CC=C(c2ccc3c(sc4c(F)c(OC(F)(F)F)ccc43)c2F)CC1.CCCC1CCC(c2ccc3c(sc4c(F)c(OC(F)(F)F)ccc43)c2F)CC1
InChIInChI=1S/C22H21F5OS.C22H19F5OS/c2*1-2-3-12-4-6-13(7-5-12)14-8-9-15-16-10-11-17(28-22(25,26)27)19(24)21(16)29-20(15)18(14)23/h8-13H,2-7H2,1H3;6,8-12H,2-5,7H2,1H3
InChIKeyNRGLJQFYJYWUNL-UHFFFAOYSA-N
MW854.92 g/mol
LogP16.52
Rot. Bonds8

About 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene

4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene (PubChem CID 159861978) has the molecular formula C44H40F10O2S2 and a molecular weight of 854.92 g/mol. Its IUPAC name is 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene.

Molecular Properties

Compound Name4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene
PubChem CID159861978
Molecular FormulaC44H40F10O2S2
Molecular Weight854.92 g/mol
Exact Mass854.23
IUPAC Name4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene
SMILESCCCC1CC=C(c2ccc3c(sc4c(F)c(OC(F)(F)F)ccc43)c2F)CC1.CCCC1CCC(c2ccc3c(sc4c(F)c(OC(F)(F)F)ccc43)c2F)CC1
InChIInChI=1S/C22H21F5OS.C22H19F5OS/c2*1-2-3-12-4-6-13(7-5-12)14-8-9-15-16-10-11-17(28-22(25,26)27)19(24)21(16)29-20(15)18(14)23/h8-13H,2-7H2,1H3;6,8-12H,2-5,7H2,1H3
InChIKeyNRGLJQFYJYWUNL-UHFFFAOYSA-N
XLogP16.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.92
LogP ≤ 516.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate
CID 137370228
6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenol;4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;2-ethylhexyl 3-[6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylpropanoate;2-ethylhexyl 3-sulfanylpropanoate;methane
CID 160973989
6-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139853437
2-chloro-3-fluoro-1-propyl-4-(4-propylcyclohexen-1-yl)benzene
CID 59257313
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexen-1-yl)benzene
CID 118601350
2-[4,6-difluoro-7-(trifluoromethoxy)dibenzothiophen-3-yl]-1,3-dioxane
CID 137388170
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethoxy)benzene;ethane
CID 142541001
2-chloro-1-ethoxy-3-fluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 59257225
1-[4-[4-[2-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohexyl]ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]butan-1-ol
CID 88893864
2-[3-chloro-2-fluoro-4-[4-[[4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexen-1-yl]phenyl]oxirane
CID 89077064
1-[4-[4-[2-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
CID 58453582
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethoxy)benzene
CID 165341497

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene?
The IUPAC name of 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene (CID 159861978) is 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene.
What is the SMILES notation for 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene?
The canonical SMILES for 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene is CCCC1CC=C(c2ccc3c(sc4c(F)c(OC(F)(F)F)ccc43)c2F)CC1.CCCC1CCC(c2ccc3c(sc4c(F)c(OC(F)(F)F)ccc43)c2F)CC1.
What is the InChIKey of 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene?
The InChIKey is NRGLJQFYJYWUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5OS.C22H19F5OS/c2*1-2-3-12-4-6-13(7-5-12)14-8-9-15-16-10-11-17(28-22(25,26)27)19(24)21(16)29-20(15)18(14)23/h8-13H,2-7H2,1H3;6,8-12H,2-5,7H2,1H3.
What are the key properties of 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene?
4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene has a molecular weight of 854.92 g/mol, XLogP of 16.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-(4-propylcyclohexen-1-yl)-7-(trifluoromethoxy)dibenzothiophene;4,6-difluoro-3-(4-propylcyclohexyl)-7-(trifluoromethoxy)dibenzothiophene is sourced from PubChem (CID 159861978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).