1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene

C23H31F5 — CID 54550243

IUPAC1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene
SMILESCCCC=CCCCC1CCC(CCc2cc(F)c(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C23H31F5/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19-15-20(24)22(21(25)16-19)23(26,27)28/h4-5,15-18H,2-3,6-14H2,1H3
InChIKeyZJJNFZVPLFRYRF-UHFFFAOYSA-N
MW402.49 g/mol
LogP8.25
Rot. Bonds9

About 1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene

1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene (PubChem CID 54550243) has the molecular formula C23H31F5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene
PubChem CID54550243
Molecular FormulaC23H31F5
Molecular Weight402.49 g/mol
Exact Mass402.23
IUPAC Name1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene
SMILESCCCC=CCCCC1CCC(CCc2cc(F)c(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C23H31F5/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19-15-20(24)22(21(25)16-19)23(26,27)28/h4-5,15-18H,2-3,6-14H2,1H3
InChIKeyZJJNFZVPLFRYRF-UHFFFAOYSA-N
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 58.25
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

1,3-difluoro-5-[2-[4-[4-[(E)-hept-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 67589693
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
CID 54571608
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 67589559
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 20654364
1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67588690
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 19695329
5-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 18656529
5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67588902

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene (CID 54550243) is 1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene is CCCC=CCCCC1CCC(CCc2cc(F)c(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene?
The InChIKey is ZJJNFZVPLFRYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F5/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19-15-20(24)22(21(25)16-19)23(26,27)28/h4-5,15-18H,2-3,6-14H2,1H3.
What are the key properties of 1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene?
1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene has a molecular weight of 402.49 g/mol, XLogP of 8.25, 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-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 54550243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).