2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene

C29H36F4O — CID 90049197

IUPAC2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene
SMILESCCCCCCCCOC1CCC(c2ccc(/C=C/c3ccc(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C29H36F4O/c1-2-3-4-5-6-7-20-34-26-17-15-25(16-18-26)24-13-10-22(11-14-24)8-9-23-12-19-27(28(30)21-23)29(31,32)33/h8-14,19,21,25-26H,2-7,15-18,20H2,1H3/b9-8+
InChIKeyIRJJKGAFOWTOMZ-CMDGGOBGSA-N
MW476.60 g/mol
LogP9.42
Rot. Bonds11

About 2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene

2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene (PubChem CID 90049197) has the molecular formula C29H36F4O and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene
PubChem CID90049197
Molecular FormulaC29H36F4O
Molecular Weight476.60 g/mol
Exact Mass476.27
IUPAC Name2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene
SMILESCCCCCCCCOC1CCC(c2ccc(/C=C/c3ccc(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C29H36F4O/c1-2-3-4-5-6-7-20-34-26-17-15-25(16-18-26)24-13-10-22(11-14-24)8-9-23-12-19-27(28(30)21-23)29(31,32)33/h8-14,19,21,25-26H,2-7,15-18,20H2,1H3/b9-8+
InChIKeyIRJJKGAFOWTOMZ-CMDGGOBGSA-N
XLogP9.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-fluoroethenyl]-4-(4-hexylcyclohexyl)benzene
CID 19781015
2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870302
2,4-difluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethenyl]benzene
CID 67806781
1-[2-[4-(4-butoxycyclohexyl)phenyl]ethynyl]-4-chloro-2-fluorobenzene
CID 139730102
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
1-(2,2-difluoroethenyl)-4-[4-(4-propoxycyclohexyl)cyclohexyl]benzene
CID 19842688
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene
CID 22437512
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
1-[4-[3-(4-octylcyclohexyl)propoxy]cyclohexyl]-4-propylbenzene
CID 19739098
4-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]butyl]-1-pentylsilinane
CID 54726532

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene (CID 90049197) is 2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene is CCCCCCCCOC1CCC(c2ccc(/C=C/c3ccc(C(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene?
The InChIKey is IRJJKGAFOWTOMZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H36F4O/c1-2-3-4-5-6-7-20-34-26-17-15-25(16-18-26)24-13-10-22(11-14-24)8-9-23-12-19-27(28(30)21-23)29(31,32)33/h8-14,19,21,25-26H,2-7,15-18,20H2,1H3/b9-8+.
What are the key properties of 2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene?
2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene has a molecular weight of 476.60 g/mol, XLogP of 9.42, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(E)-2-[4-(4-octoxycyclohexyl)phenyl]ethenyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 90049197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).