5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene

C27H37F5 — CID 139629279

IUPAC5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCCCCC1CCC(CC/C=C/C2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H37F5/c1-2-3-6-19-9-11-20(12-10-19)7-4-5-8-21-13-15-22(16-14-21)23-17-24(28)26(25(29)18-23)27(30,31)32/h5,8,17-22H,2-4,6-7,9-16H2,1H3/b8-5+
InChIKeyUSIRXLGOVYGHSI-VMPITWQZSA-N
MW456.58 g/mol
LogP9.59
Rot. Bonds8

About 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene

5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene (PubChem CID 139629279) has the molecular formula C27H37F5 and a molecular weight of 456.58 g/mol. Its IUPAC name is 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
PubChem CID139629279
Molecular FormulaC27H37F5
Molecular Weight456.58 g/mol
Exact Mass456.28
IUPAC Name5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCCCCC1CCC(CC/C=C/C2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H37F5/c1-2-3-6-19-9-11-20(12-10-19)7-4-5-8-21-13-15-22(16-14-21)23-17-24(28)26(25(29)18-23)27(30,31)32/h5,8,17-22H,2-4,6-7,9-16H2,1H3/b8-5+
InChIKeyUSIRXLGOVYGHSI-VMPITWQZSA-N
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629305
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67589506
5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 139629380
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-(trifluoromethoxy)benzene
CID 139629446
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293
1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67588902
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54047120
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene (CID 139629279) is 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene is CCCCC1CCC(CC/C=C/C2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The InChIKey is USIRXLGOVYGHSI-VMPITWQZSA-N. The full InChI is InChI=1S/C27H37F5/c1-2-3-6-19-9-11-20(12-10-19)7-4-5-8-21-13-15-22(16-14-21)23-17-24(28)26(25(29)18-23)27(30,31)32/h5,8,17-22H,2-4,6-7,9-16H2,1H3/b8-5+.
What are the key properties of 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene has a molecular weight of 456.58 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 139629279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).