2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene

C33H35F7O — CID 88993377

IUPAC2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
SMILESC=CC1CCC(c2cc(F)c(C3=CCC(C4CCC(c5cc(F)c(OC(F)(F)F)c(F)c5)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C33H35F7O/c1-2-19-3-5-22(6-4-19)25-15-27(34)31(28(35)16-25)24-13-11-21(12-14-24)20-7-9-23(10-8-20)26-17-29(36)32(30(37)18-26)41-33(38,39)40/h2,13,15-23H,1,3-12,14H2
InChIKeyRPCYUUJRNUQXEO-UHFFFAOYSA-N
MW580.63 g/mol
LogP10.76
Rot. Bonds6

About 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene

2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene (PubChem CID 88993377) has the molecular formula C33H35F7O and a molecular weight of 580.63 g/mol. Its IUPAC name is 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
PubChem CID88993377
Molecular FormulaC33H35F7O
Molecular Weight580.63 g/mol
Exact Mass580.26
IUPAC Name2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
SMILESC=CC1CCC(c2cc(F)c(C3=CCC(C4CCC(c5cc(F)c(OC(F)(F)F)c(F)c5)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C33H35F7O/c1-2-19-3-5-22(6-4-19)25-15-27(34)31(28(35)16-25)24-13-11-21(12-14-24)20-7-9-23(10-8-20)26-17-29(36)32(30(37)18-26)41-33(38,39)40/h2,13,15-23H,1,3-12,14H2
InChIKeyRPCYUUJRNUQXEO-UHFFFAOYSA-N
XLogP10.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene with MolForge

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Related Compounds

5-(4-ethenylcyclohexyl)-1,3-difluoro-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 88993373
4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene
CID 88993385
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-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 122472506
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867167
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 54414712
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene
CID 162587787
2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]-5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 90179596
4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-(3-fluoro-4-propylphenyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 88993495
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 122469905
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54522431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene?
The IUPAC name of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene (CID 88993377) is 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene.
What is the SMILES notation for 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene?
The canonical SMILES for 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene is C=CC1CCC(c2cc(F)c(C3=CCC(C4CCC(c5cc(F)c(OC(F)(F)F)c(F)c5)CC4)CC3)c(F)c2)CC1.
What is the InChIKey of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene?
The InChIKey is RPCYUUJRNUQXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F7O/c1-2-19-3-5-22(6-4-19)25-15-27(34)31(28(35)16-25)24-13-11-21(12-14-24)20-7-9-23(10-8-20)26-17-29(36)32(30(37)18-26)41-33(38,39)40/h2,13,15-23H,1,3-12,14H2.
What are the key properties of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene?
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene has a molecular weight of 580.63 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene is sourced from PubChem (CID 88993377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).