3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole

C11H13FN2O — CID 142816300

IUPAC3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole
SMILESC=C/C=C(\C/C=C\CF)c1noc(C)n1
InChIInChI=1S/C11H13FN2O/c1-3-6-10(7-4-5-8-12)11-13-9(2)15-14-11/h3-6H,1,7-8H2,2H3/b5-4-,10-6+
InChIKeyGRIAQYOHLBISFZ-VWJYOPCBSA-N
MW208.24 g/mol
LogP2.86
Rot. Bonds5

About 3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole

3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole (PubChem CID 142816300) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole
PubChem CID142816300
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole
SMILESC=C/C=C(\C/C=C\CF)c1noc(C)n1
InChIInChI=1S/C11H13FN2O/c1-3-6-10(7-4-5-8-12)11-13-9(2)15-14-11/h3-6H,1,7-8H2,2H3/b5-4-,10-6+
InChIKeyGRIAQYOHLBISFZ-VWJYOPCBSA-N
XLogP2.86
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole
CID 14801699
3-Cyclohexa-1,5-dien-1-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 17938367
3-tert-butyl-5-[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-1,2,4-oxadiazole
CID 57792397
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 88860330
3-Buta-1,3-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 123314326
3-Hexa-1,3,5-trien-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 123613376
3-Pent-2-en-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 123645889
3-Penta-2,4-dien-2-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 123832586
3-Pent-2-en-3-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 123980625
5-(4-Fluorocyclohepta-1,3,6-trien-1-yl)-3-methyl-1,2,4-oxadiazole
CID 130315535
3-Cyclohepta-1,4,6-trien-1-yl-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 132226637
3-[(4E,6Z)-7-methylnona-1,4,6-trien-4-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 132226692

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole (CID 142816300) is 3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole is C=C/C=C(\C/C=C\CF)c1noc(C)n1.
What is the InChIKey of 3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is GRIAQYOHLBISFZ-VWJYOPCBSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-3-6-10(7-4-5-8-12)11-13-9(2)15-14-11/h3-6H,1,7-8H2,2H3/b5-4-,10-6+.
What are the key properties of 3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole?
3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 208.24 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,6Z)-8-fluoroocta-1,3,6-trien-4-yl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 142816300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).