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

C11H10F4N2O — CID 167496683

IUPAC2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCCC1CC=C(c2nnc(C(F)(F)F)o2)C=C1F
InChIInChI=1S/C11H10F4N2O/c1-2-6-3-4-7(5-8(6)12)9-16-17-10(18-9)11(13,14)15/h4-6H,2-3H2,1H3
InChIKeyPKHKBVJHALKGLD-UHFFFAOYSA-N
MW262.21 g/mol
LogP3.76
Rot. Bonds2

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

2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 167496683) has the molecular formula C11H10F4N2O and a molecular weight of 262.21 g/mol. Its IUPAC name is 2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID167496683
Molecular FormulaC11H10F4N2O
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCCC1CC=C(c2nnc(C(F)(F)F)o2)C=C1F
InChIInChI=1S/C11H10F4N2O/c1-2-6-3-4-7(5-8(6)12)9-16-17-10(18-9)11(13,14)15/h4-6H,2-3H2,1H3
InChIKeyPKHKBVJHALKGLD-UHFFFAOYSA-N
XLogP3.76
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 167496683) is 2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole is CCC1CC=C(c2nnc(C(F)(F)F)o2)C=C1F.
What is the InChIKey of 2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is PKHKBVJHALKGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O/c1-2-6-3-4-7(5-8(6)12)9-16-17-10(18-9)11(13,14)15/h4-6H,2-3H2,1H3.
What are the key properties of 2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 262.21 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 167496683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).