2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole

C11H11F3N2O — CID 170057086

IUPAC2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCCC1C=CC(c2nnc(C(F)(F)F)o2)=CC1
InChIInChI=1S/C11H11F3N2O/c1-2-7-3-5-8(6-4-7)9-15-16-10(17-9)11(12,13)14/h3,5-7H,2,4H2,1H3
InChIKeyWDNZXEPMKIVQCF-UHFFFAOYSA-N
MW244.22 g/mol
LogP3.46
Rot. Bonds2

About 2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole

2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 170057086) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID170057086
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCCC1C=CC(c2nnc(C(F)(F)F)o2)=CC1
InChIInChI=1S/C11H11F3N2O/c1-2-7-3-5-8(6-4-7)9-15-16-10(17-9)11(12,13)14/h3,5-7H,2,4H2,1H3
InChIKeyWDNZXEPMKIVQCF-UHFFFAOYSA-N
XLogP3.46
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 167496683
2-(difluoromethyl)-5-[(Z)-pent-2-en-2-yl]-1,3,4-oxadiazole
CID 133679312
2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
CID 143331096
2-[(2E,4Z)-6-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-3-yl]-5-[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,3,4-oxadiazole
CID 162559985
2-(4-Methylcyclobuta-1,3-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 162598357
2-(difluoromethyl)-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3,4-oxadiazole
CID 162722599
2-(difluoromethyl)-5-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1,3,4-oxadiazole
CID 170733959
2-Cyclohexa-1,5-dien-1-yl-5-methyl-1,3,4-oxadiazole
CID 17955419
2-Cyclohexa-1,5-dien-1-yl-5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-1,3,4-oxadiazole
CID 90758501
2-Hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole
CID 123142500
2-Cyclohexa-1,5-dien-1-yl-5-(4-methylcyclohexa-2,4-dien-1-yl)-1,3,4-oxadiazole
CID 142093028
2,5-Bis(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
CID 142689273

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 170057086) is 2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole is CCC1C=CC(c2nnc(C(F)(F)F)o2)=CC1.
What is the InChIKey of 2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is WDNZXEPMKIVQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-2-7-3-5-8(6-4-7)9-15-16-10(17-9)11(12,13)14/h3,5-7H,2,4H2,1H3.
What are the key properties of 2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 244.22 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 170057086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).