2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene

C28H40F4O — CID 139629293

IUPAC2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(/C=C/CCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H40F4O/c1-2-3-4-7-21-10-12-22(13-11-21)8-5-6-9-23-14-16-24(17-15-23)25-18-19-27(26(29)20-25)33-28(30,31)32/h5,8,18-24H,2-4,6-7,9-17H2,1H3/b8-5+
InChIKeyLHEYTUIETKPHEN-VMPITWQZSA-N
MW468.62 g/mol
LogP9.72
Rot. Bonds10

About 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene (PubChem CID 139629293) has the molecular formula C28H40F4O and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
PubChem CID139629293
Molecular FormulaC28H40F4O
Molecular Weight468.62 g/mol
Exact Mass468.30
IUPAC Name2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(/C=C/CCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H40F4O/c1-2-3-4-7-21-10-12-22(13-11-21)8-5-6-9-23-14-16-24(17-15-23)25-18-19-27(26(29)20-25)33-28(30,31)32/h5,8,18-24H,2-4,6-7,9-17H2,1H3/b8-5+
InChIKeyLHEYTUIETKPHEN-VMPITWQZSA-N
XLogP9.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139629446
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 19695594
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene
CID 22080156
2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118886183
1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118888425
2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene
CID 54105298

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene (CID 139629293) is 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene is CCCCCC1CCC(/C=C/CCC2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene?
The InChIKey is LHEYTUIETKPHEN-VMPITWQZSA-N. The full InChI is InChI=1S/C28H40F4O/c1-2-3-4-7-21-10-12-22(13-11-21)8-5-6-9-23-14-16-24(17-15-23)25-18-19-27(26(29)20-25)33-28(30,31)32/h5,8,18-24H,2-4,6-7,9-17H2,1H3/b8-5+.
What are the key properties of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene has a molecular weight of 468.62 g/mol, XLogP of 9.72, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 139629293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).