2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene

C36H46F4O — CID 66824559

IUPAC2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(C4=CCC(c5ccc(OC(F)(F)F)cc5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C36H46F4O/c1-2-3-4-5-25-6-8-26(9-7-25)27-10-12-30(13-11-27)32-20-23-34(35(37)24-32)31-16-14-28(15-17-31)29-18-21-33(22-19-29)41-36(38,39)40/h16,18-28,30H,2-15,17H2,1H3
InChIKeyXRCOYOYCIWGXCW-UHFFFAOYSA-N
MW570.76 g/mol
LogP11.74
Rot. Bonds9

About 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene

2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene (PubChem CID 66824559) has the molecular formula C36H46F4O and a molecular weight of 570.76 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
PubChem CID66824559
Molecular FormulaC36H46F4O
Molecular Weight570.76 g/mol
Exact Mass570.35
IUPAC Name2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(C4=CCC(c5ccc(OC(F)(F)F)cc5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C36H46F4O/c1-2-3-4-5-25-6-8-26(9-7-25)27-10-12-30(13-11-27)32-20-23-34(35(37)24-32)31-16-14-28(15-17-31)29-18-21-33(22-19-29)41-36(38,39)40/h16,18-28,30H,2-15,17H2,1H3
InChIKeyXRCOYOYCIWGXCW-UHFFFAOYSA-N
XLogP11.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene
CID 88993385
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 88556547
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
CID 20656925
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene;1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 161470918
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
CID 88993420
2-[[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59329314
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59328842
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene?
The IUPAC name of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene (CID 66824559) is 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene is CCCCCC1CCC(C2CCC(c3ccc(C4=CCC(c5ccc(OC(F)(F)F)cc5)CC4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene?
The InChIKey is XRCOYOYCIWGXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F4O/c1-2-3-4-5-25-6-8-26(9-7-25)27-10-12-30(13-11-27)32-20-23-34(35(37)24-32)31-16-14-28(15-17-31)29-18-21-33(22-19-29)41-36(38,39)40/h16,18-28,30H,2-15,17H2,1H3.
What are the key properties of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene?
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene has a molecular weight of 570.76 g/mol, XLogP of 11.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 66824559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).