3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium

C12H16FN2O+ — CID 123264707

IUPAC3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium
SMILESC=C(C=C(C)C(F)=CCC)c1noc[n+]1C
InChIInChI=1S/C12H16FN2O/c1-5-6-11(13)9(2)7-10(3)12-14-16-8-15(12)4/h6-8H,3,5H2,1-2,4H3/q+1
InChIKeyPXDLUDUGYCULAL-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.72
Rot. Bonds4

About 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium

3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium (PubChem CID 123264707) has the molecular formula C12H16FN2O+ and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium.

Molecular Properties

Compound Name3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium
PubChem CID123264707
Molecular FormulaC12H16FN2O+
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium
SMILESC=C(C=C(C)C(F)=CCC)c1noc[n+]1C
InChIInChI=1S/C12H16FN2O/c1-5-6-11(13)9(2)7-10(3)12-14-16-8-15(12)4/h6-8H,3,5H2,1-2,4H3/q+1
InChIKeyPXDLUDUGYCULAL-UHFFFAOYSA-N
XLogP2.72
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium with MolForge

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Related Compounds

3-(3,6-Difluoro-4-methylcyclohexa-1,5-dien-1-yl)-1,2,4-oxadiazole
CID 90946787
3-[(2R,3E,5Z)-4-(trifluoromethyl)octa-3,5-dien-2-yl]-1,2,4-oxadiazole
CID 167046727
3-[4-(Fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole
CID 167046826
Fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine
CID 167046844
[(2E,4E)-1,1-difluoro-2-methyl-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dienyl]phosphane
CID 167046907
3-[5-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-1,2,4-oxadiazole
CID 167046967
3-Pent-2-en-3-yl-1,2,4-oxadiazole
CID 91112920
3-(5-Methylhept-2-en-2-yl)-1,2,4-oxadiazole
CID 123399946
3-Penta-1,3-dien-3-yl-1,2,4-oxadiazole
CID 123690413
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole
CID 142672393
3-[(2E)-penta-2,4-dien-2-yl]-1,2,4-oxadiazole
CID 143006719
(2E,4E)-5-(1,2,4-oxadiazol-3-yl)hepta-2,4-dien-2-ol
CID 167046865

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium?
The IUPAC name of 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium (CID 123264707) is 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium.
What is the SMILES notation for 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium?
The canonical SMILES for 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium is C=C(C=C(C)C(F)=CCC)c1noc[n+]1C.
What is the InChIKey of 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium?
The InChIKey is PXDLUDUGYCULAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN2O/c1-5-6-11(13)9(2)7-10(3)12-14-16-8-15(12)4/h6-8H,3,5H2,1-2,4H3/q+1.
What are the key properties of 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium?
3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium has a molecular weight of 223.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-4-methylocta-1,3,5-trien-2-yl)-4-methyl-1,2,4-oxadiazol-4-ium is sourced from PubChem (CID 123264707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).