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

C28H39F5 — CID 67588902

IUPAC1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
SMILESC/C=C/CCCCC1CCC(CCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H39F5/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)24-18-25(29)27(26(30)19-24)28(31,32)33/h2-3,18-23H,4-17H2,1H3/b3-2+
InChIKeyDWYKOJZEZDFOFN-NSCUHMNNSA-N
MW470.61 g/mol
LogP9.98
Rot. Bonds9

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

1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene (PubChem CID 67588902) has the molecular formula C28H39F5 and a molecular weight of 470.61 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
PubChem CID67588902
Molecular FormulaC28H39F5
Molecular Weight470.61 g/mol
Exact Mass470.30
IUPAC Name1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
SMILESC/C=C/CCCCC1CCC(CCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C28H39F5/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)24-18-25(29)27(26(30)19-24)28(31,32)33/h2-3,18-23H,4-17H2,1H3/b3-2+
InChIKeyDWYKOJZEZDFOFN-NSCUHMNNSA-N
XLogP9.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1,2,3-trifluoro-5-[4-[2-(4-hex-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54387673
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67589841
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20654096
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]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866848
5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629305
1,3-difluoro-5-(4-prop-2-enylcyclohexyl)-2-(trifluoromethyl)benzene
CID 18658497
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-difluoro-5-(4-heptylcyclohexyl)benzene
CID 139748561

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene (CID 67588902) is 1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene is C/C=C/CCCCC1CCC(CCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene?
The InChIKey is DWYKOJZEZDFOFN-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H39F5/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)24-18-25(29)27(26(30)19-24)28(31,32)33/h2-3,18-23H,4-17H2,1H3/b3-2+.
What are the key properties of 1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene?
1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene has a molecular weight of 470.61 g/mol, XLogP of 9.98, 9 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-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 67588902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).