2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

C36H43F7 — CID 88556547

IUPAC2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3cc(F)c(C4=CCC(c5cc(F)c(C(F)(F)F)c(F)c5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C36H43F7/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)28-18-30(37)34(31(38)19-28)27-16-14-26(15-17-27)29-20-32(39)35(33(40)21-29)36(41,42)43/h16,18-26H,2-15,17H2,1H3
InChIKeySTSRCOSIASYQRF-UHFFFAOYSA-N
MW608.73 g/mol
LogP12.27
Rot. Bonds8

About 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (PubChem CID 88556547) has the molecular formula C36H43F7 and a molecular weight of 608.73 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
PubChem CID88556547
Molecular FormulaC36H43F7
Molecular Weight608.73 g/mol
Exact Mass608.33
IUPAC Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3cc(F)c(C4=CCC(c5cc(F)c(C(F)(F)F)c(F)c5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C36H43F7/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)28-18-30(37)34(31(38)19-28)27-16-14-26(15-17-27)29-20-32(39)35(33(40)21-29)36(41,42)43/h16,18-26H,2-15,17H2,1H3
InChIKeySTSRCOSIASYQRF-UHFFFAOYSA-N
XLogP12.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
CID 66824559
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
CID 139748561
1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67748327
1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247357
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6,7-difluoro-1,4-dihydronaphthalene
CID 139961510
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 20653958
6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856611

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (CID 88556547) is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is CCCCCC1CCC(C2CCC(c3cc(F)c(C4=CCC(c5cc(F)c(C(F)(F)F)c(F)c5)CC4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The InChIKey is STSRCOSIASYQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F7/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)28-18-30(37)34(31(38)19-28)27-16-14-26(15-17-27)29-20-32(39)35(33(40)21-29)36(41,42)43/h16,18-26H,2-15,17H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene has a molecular weight of 608.73 g/mol, XLogP of 12.27, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 88556547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).