4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene

C33H37F5O — CID 88993420

IUPAC4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
SMILESC=CC1CCC(C2CCC(c3ccc(C4=CCC(c5ccc(OC(F)(F)F)c(F)c5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H37F5O/c1-2-21-3-5-22(6-4-21)23-7-9-24(10-8-23)27-15-17-29(30(34)19-27)26-13-11-25(12-14-26)28-16-18-32(31(35)20-28)39-33(36,37)38/h2,13,15-25H,1,3-12,14H2
InChIKeyBWQBIBBSCBVQPG-UHFFFAOYSA-N
MW544.65 g/mol
LogP10.48
Rot. Bonds6

About 4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene

4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene (PubChem CID 88993420) has the molecular formula C33H37F5O and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
PubChem CID88993420
Molecular FormulaC33H37F5O
Molecular Weight544.65 g/mol
Exact Mass544.28
IUPAC Name4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
SMILESC=CC1CCC(C2CCC(c3ccc(C4=CCC(c5ccc(OC(F)(F)F)c(F)c5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H37F5O/c1-2-21-3-5-22(6-4-21)23-7-9-24(10-8-23)27-15-17-29(30(34)19-27)26-13-11-25(12-14-26)28-16-18-32(31(35)20-28)39-33(36,37)38/h2,13,15-25H,1,3-12,14H2
InChIKeyBWQBIBBSCBVQPG-UHFFFAOYSA-N
XLogP10.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]benzene
CID 88993385
4-(4-ethenylcyclohexyl)-2-fluoro-1-[4-[4-(3-fluoro-4-propylphenyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 88993495
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene
CID 66824559
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexen-1-yl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 88993377
2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene
CID 54105298
2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 59955037
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
4-cyclobutyl-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 162562342
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870233
5-(4-ethenylcyclohexyl)-1,3-difluoro-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 88993373
4-(4-ethenylcyclohexyl)-1-ethoxy-2-fluorobenzene
CID 71422813
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene?
The IUPAC name of 4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene (CID 88993420) is 4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene is C=CC1CCC(C2CCC(c3ccc(C4=CCC(c5ccc(OC(F)(F)F)c(F)c5)CC4)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene?
The InChIKey is BWQBIBBSCBVQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5O/c1-2-21-3-5-22(6-4-21)23-7-9-24(10-8-23)27-15-17-29(30(34)19-27)26-13-11-25(12-14-26)28-16-18-32(31(35)20-28)39-33(36,37)38/h2,13,15-25H,1,3-12,14H2.
What are the key properties of 4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene?
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene has a molecular weight of 544.65 g/mol, XLogP of 10.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 88993420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).