2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole

C12H14F2N2 — CID 143913734

IUPAC2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole
SMILESC=C/C(F)=C(\C(=C)F)C(C)c1nccn1C
InChIInChI=1S/C12H14F2N2/c1-5-10(14)11(9(3)13)8(2)12-15-6-7-16(12)4/h5-8H,1,3H2,2,4H3/b11-10+
InChIKeyDNXLXWUIFOCCBW-ZHACJKMWSA-N
MW224.25 g/mol
LogP3.42
Rot. Bonds4

About 2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole

2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole (PubChem CID 143913734) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole.

Molecular Properties

Compound Name2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole
PubChem CID143913734
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole
SMILESC=C/C(F)=C(\C(=C)F)C(C)c1nccn1C
InChIInChI=1S/C12H14F2N2/c1-5-10(14)11(9(3)13)8(2)12-15-6-7-16(12)4/h5-8H,1,3H2,2,4H3/b11-10+
InChIKeyDNXLXWUIFOCCBW-ZHACJKMWSA-N
XLogP3.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.42
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

1-(3,7-Dimethyloct-6-en-1-yl)-1H-imidazole
CID 71367182
1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
1-(5,5-Difluoropent-4-enyl)-3-methylimidazol-3-ium
CID 57806035
Iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole
CID 58202901
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-1-methylimidazole;iridium
CID 58769473
2-Propan-2-yl-1-(2,2,2-trifluoroethyl)imidazole
CID 64151347
1-(2,2-Difluoroethyl)-2-propan-2-ylimidazole
CID 64153350
2-Propan-2-yl-1-(3,3,3-trifluoropropyl)imidazole
CID 64565963
1-Methyl-2-(1-methylpropyl)-1H-imidazole
CID 71438238
1-(2-Fluoroethyl)-2-propan-2-ylimidazole
CID 80694983
1-(3-Fluoropropyl)-2-propan-2-ylimidazole
CID 81114179
1-Methyl-3-(4,5,5-trifluoropent-4-enyl)imidazol-1-ium
CID 86612805

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole?
The IUPAC name of 2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole (CID 143913734) is 2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole.
What is the SMILES notation for 2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole?
The canonical SMILES for 2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole is C=C/C(F)=C(\C(=C)F)C(C)c1nccn1C.
What is the InChIKey of 2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole?
The InChIKey is DNXLXWUIFOCCBW-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H14F2N2/c1-5-10(14)11(9(3)13)8(2)12-15-6-7-16(12)4/h5-8H,1,3H2,2,4H3/b11-10+.
What are the key properties of 2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole?
2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole has a molecular weight of 224.25 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole is sourced from PubChem (CID 143913734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).