1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene

C20H27F3 — CID 67589901

IUPAC1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
SMILESCC/C=C/CCC1CCC(CCc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C20H27F3/c1-2-3-4-5-6-15-7-9-16(10-8-15)11-12-17-13-18(21)20(23)19(22)14-17/h3-4,13-16H,2,5-12H2,1H3/b4-3+
InChIKeyOQJPEHWCBSHUJR-ONEGZZNKSA-N
MW324.43 g/mol
LogP6.59
Rot. Bonds7

About 1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene

1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene (PubChem CID 67589901) has the molecular formula C20H27F3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
PubChem CID67589901
Molecular FormulaC20H27F3
Molecular Weight324.43 g/mol
Exact Mass324.21
IUPAC Name1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
SMILESCC/C=C/CCC1CCC(CCc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C20H27F3/c1-2-3-4-5-6-15-7-9-16(10-8-15)11-12-17-13-18(21)20(23)19(22)14-17/h3-4,13-16H,2,5-12H2,1H3/b4-3+
InChIKeyOQJPEHWCBSHUJR-ONEGZZNKSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 67590146
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 67588710
1,3-difluoro-5-[2-[4-[4-[(E)-hept-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 67589693
1,3-difluoro-5-[2-[4-[(E)-hept-4-enyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67588690
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-5-enylcyclohexyl)ethyl]benzene
CID 54220741
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-[(E)-oct-5-enyl]cyclohexyl]ethyl]benzene
CID 67589893
1,2,3-trifluoro-5-[2-[4-(methoxymethylidene)cyclohexyl]ethyl]benzene
CID 86748404
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
5-[2-[4-(5-cyclopentylpentyl)cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 22446764
1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54125940
1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene
CID 54550243

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene (CID 67589901) is 1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene is CC/C=C/CCC1CCC(CCc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene?
The InChIKey is OQJPEHWCBSHUJR-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H27F3/c1-2-3-4-5-6-15-7-9-16(10-8-15)11-12-17-13-18(21)20(23)19(22)14-17/h3-4,13-16H,2,5-12H2,1H3/b4-3+.
What are the key properties of 1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene?
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene has a molecular weight of 324.43 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 67589901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).