2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

C28H40F4 — CID 59247524

IUPAC2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCCCCCC1CCC(CCC2CCC(c3ccc(/C=C/C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H40F4/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)26-17-16-25(27(29)20-26)18-19-28(30,31)32/h16-24H,2-15H2,1H3/b19-18+
InChIKeyVKVLCXQZMDHWLN-VHEBQXMUSA-N
MW452.62 g/mol
LogP9.84
Rot. Bonds9

About 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene

2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (PubChem CID 59247524) has the molecular formula C28H40F4 and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
PubChem CID59247524
Molecular FormulaC28H40F4
Molecular Weight452.62 g/mol
Exact Mass452.31
IUPAC Name2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
SMILESCCCCCC1CCC(CCC2CCC(c3ccc(/C=C/C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H40F4/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)26-17-16-25(27(29)20-26)18-19-28(30,31)32/h16-24H,2-15H2,1H3/b19-18+
InChIKeyVKVLCXQZMDHWLN-VHEBQXMUSA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene with MolForge

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Related Compounds

2-fluoro-1-(2-fluoroethenyl)-4-(4-pentylcyclohexyl)benzene
CID 67859215
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247420
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247357
2,4-difluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethenyl]benzene
CID 67806781
4-(4-butylcyclohexyl)-1-(2,2-difluoroethenyl)-2-fluorobenzene
CID 19842847
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247373
5-[(E)-1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]prop-2-enoxy]-1,2,3-trifluorobenzene
CID 58077480
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The IUPAC name of 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene (CID 59247524) is 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene.
What is the SMILES notation for 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The canonical SMILES for 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is CCCCCC1CCC(CCC2CCC(c3ccc(/C=C/C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
The InChIKey is VKVLCXQZMDHWLN-VHEBQXMUSA-N. The full InChI is InChI=1S/C28H40F4/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)26-17-16-25(27(29)20-26)18-19-28(30,31)32/h16-24H,2-15H2,1H3/b19-18+.
What are the key properties of 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene?
2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene has a molecular weight of 452.62 g/mol, XLogP of 9.84, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-1-[(E)-3,3,3-trifluoroprop-1-enyl]benzene is sourced from PubChem (CID 59247524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).