1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene

C28H41F5 — CID 67748327

IUPAC1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene
SMILESCCCCCC1(CCCCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CCCCC1
InChIInChI=1S/C28H41F5/c1-2-3-6-15-27(16-7-4-8-17-27)18-9-5-10-21-11-13-22(14-12-21)23-19-24(29)26(25(30)20-23)28(31,32)33/h19-22H,2-18H2,1H3
InChIKeyGBPBEHFXFDVRRB-UHFFFAOYSA-N
MW472.63 g/mol
LogP10.35
Rot. Bonds10

About 1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene

1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene (PubChem CID 67748327) has the molecular formula C28H41F5 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene
PubChem CID67748327
Molecular FormulaC28H41F5
Molecular Weight472.63 g/mol
Exact Mass472.31
IUPAC Name1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene
SMILESCCCCCC1(CCCCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CCCCC1
InChIInChI=1S/C28H41F5/c1-2-3-6-15-27(16-7-4-8-17-27)18-9-5-10-21-11-13-22(14-12-21)23-19-24(29)26(25(30)20-23)28(31,32)33/h19-22H,2-18H2,1H3
InChIKeyGBPBEHFXFDVRRB-UHFFFAOYSA-N
XLogP10.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
CID 139748561
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
2-fluoro-1-nitro-4-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
CID 57036171
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 88556547
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856611
1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67588902
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,2-difluoroethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 123945643

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene (CID 67748327) is 1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene is CCCCCC1(CCCCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CCCCC1.
What is the InChIKey of 1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene?
The InChIKey is GBPBEHFXFDVRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F5/c1-2-3-6-15-27(16-7-4-8-17-27)18-9-5-10-21-11-13-22(14-12-21)23-19-24(29)26(25(30)20-23)28(31,32)33/h19-22H,2-18H2,1H3.
What are the key properties of 1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene?
1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene has a molecular weight of 472.63 g/mol, XLogP of 10.35, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 67748327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).