4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole

C9H10F2N2 — CID 176566453

IUPAC4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole
SMILESC=C(C)/C=C(/F)c1nc(F)cn1C
InChIInChI=1S/C9H10F2N2/c1-6(2)4-7(10)9-12-8(11)5-13(9)3/h4-5H,1H2,2-3H3/b7-4+
InChIKeyZDTLYXLXOBXAQK-QPJJXVBHSA-N
MW184.19 g/mol
LogP2.45
Rot. Bonds2

About 4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole

4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole (PubChem CID 176566453) has the molecular formula C9H10F2N2 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole.

Molecular Properties

Compound Name4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole
PubChem CID176566453
Molecular FormulaC9H10F2N2
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole
SMILESC=C(C)/C=C(/F)c1nc(F)cn1C
InChIInChI=1S/C9H10F2N2/c1-6(2)4-7(10)9-12-8(11)5-13(9)3/h4-5H,1H2,2-3H3/b7-4+
InChIKeyZDTLYXLXOBXAQK-QPJJXVBHSA-N
XLogP2.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 52.45
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

4-fluoro-2-methylpenta-1,3-diene
CID 91548369
1,4-dimethyl-2-[(2Z)-penta-2,4-dien-2-yl]imidazole;ethane
CID 171550610
3-(4-ethoxypenta-1,3-dien-2-yl)-4-methyl-1,2,4-triazole
CID 123168234
(3E)-2,3-difluoro-5-methylhexa-1,3,5-triene;ethane
CID 143383113
(3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane
CID 165128748
1-(4-amino-1-methylimidazol-2-yl)ethanone;ethane
CID 143059053
5,6-dichloro-1-methyl-2-prop-1-en-2-ylbenzimidazole
CID 66969095
2,4-difluoro-1-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene
CID 142964428
(1-methyl-4-prop-1-en-2-ylimidazol-2-yl)methanol
CID 123594055
2-fluoro-1,4-dimethylimidazole
CID 144946184
(3Z)-2,5-dimethylhexa-1,3,5-triene;(3E)-3-fluoro-2,5-dimethylhexa-1,3,5-triene
CID 145172629
ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline
CID 143826394

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole?
The IUPAC name of 4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole (CID 176566453) is 4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole.
What is the SMILES notation for 4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole?
The canonical SMILES for 4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole is C=C(C)/C=C(/F)c1nc(F)cn1C.
What is the InChIKey of 4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole?
The InChIKey is ZDTLYXLXOBXAQK-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H10F2N2/c1-6(2)4-7(10)9-12-8(11)5-13(9)3/h4-5H,1H2,2-3H3/b7-4+.
What are the key properties of 4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole?
4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole has a molecular weight of 184.19 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-1-methylimidazole is sourced from PubChem (CID 176566453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).