5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole

C9H11FN2 — CID 129296647

IUPAC5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole
SMILESC=C(/C(F)=C\C)c1cncn1C
InChIInChI=1S/C9H11FN2/c1-4-8(10)7(2)9-5-11-6-12(9)3/h4-6H,2H2,1,3H3/b8-4+
InChIKeyAGPJICDLJLEVHC-XBXARRHUSA-N
MW166.20 g/mol
LogP2.31
Rot. Bonds2

About 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole

5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole (PubChem CID 129296647) has the molecular formula C9H11FN2 and a molecular weight of 166.20 g/mol. Its IUPAC name is 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole.

Molecular Properties

Compound Name5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole
PubChem CID129296647
Molecular FormulaC9H11FN2
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole
SMILESC=C(/C(F)=C\C)c1cncn1C
InChIInChI=1S/C9H11FN2/c1-4-8(10)7(2)9-5-11-6-12(9)3/h4-6H,2H2,1,3H3/b8-4+
InChIKeyAGPJICDLJLEVHC-XBXARRHUSA-N
XLogP2.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Ethenyl-1-methyl-1H-imidazole
CID 15086461
1H-Imidazole, 5-(2,6-dimethyl-1,5-heptadienyl)-1-(1-methylpropyl)-, (E)-
CID 6442774
1H-Imidazole, 5-(2,6-dimethyl-1,5-heptadienyl)-1-(2-methylpropyl)-, (E)-
CID 6442784
2-Fluoro-1,4-bis(prop-2-enyl)imidazole
CID 20432369
4-Methyl-1-[3-(trifluoromethyl)benzene-5-id-1-yl]imidazole;yttrium
CID 59431281
5-(4-Methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 67208851
(1E,3E)-4-fluoro-5-hydrazinyl-2-(1-methylimidazol-4-yl)hexa-1,3,5-trien-1-amine
CID 89168088
5-Ethyl-2-fluoro-1-methylimidazole
CID 89839496
1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole
CID 134286816
4-[[5-[(2Z,4E)-6-fluoro-5-methylhepta-2,4-dien-4-yl]imidazol-1-yl]methyl]-1-methylpiperidine
CID 134292061
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-4-(trifluoromethyl)imidazole
CID 141974097
ethane;2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methyl-4-(trifluoromethyl)imidazole
CID 141974373

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole?
The IUPAC name of 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole (CID 129296647) is 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole.
What is the SMILES notation for 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole?
The canonical SMILES for 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole is C=C(/C(F)=C\C)c1cncn1C.
What is the InChIKey of 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole?
The InChIKey is AGPJICDLJLEVHC-XBXARRHUSA-N. The full InChI is InChI=1S/C9H11FN2/c1-4-8(10)7(2)9-5-11-6-12(9)3/h4-6H,2H2,1,3H3/b8-4+.
What are the key properties of 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole?
5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole has a molecular weight of 166.20 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-methylimidazole is sourced from PubChem (CID 129296647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).