1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole

C9H9F3N2 — CID 123349772

IUPAC1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole
SMILESC=CC=Cn1cc(C(F)(F)F)nc1C
InChIInChI=1S/C9H9F3N2/c1-3-4-5-14-6-8(9(10,11)12)13-7(14)2/h3-6H,1H2,2H3
InChIKeyWGMDUYYMESFEQJ-UHFFFAOYSA-N
MW202.18 g/mol
LogP2.87
Rot. Bonds2

About 1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole

1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole (PubChem CID 123349772) has the molecular formula C9H9F3N2 and a molecular weight of 202.18 g/mol. Its IUPAC name is 1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole
PubChem CID123349772
Molecular FormulaC9H9F3N2
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole
SMILESC=CC=Cn1cc(C(F)(F)F)nc1C
InChIInChI=1S/C9H9F3N2/c1-3-4-5-14-6-8(9(10,11)12)13-7(14)2/h3-6H,1H2,2H3
InChIKeyWGMDUYYMESFEQJ-UHFFFAOYSA-N
XLogP2.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 52.87
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

1,5-Dimethylimidazole
CID 139158
1,4-Dimethylimidazole
CID 138733
1H-Imidazole-1-propanenitrile, 2-ethyl-4-methyl-
CID 90327
1,5-dimethyl-1H-imidazol-2-amine hydrochloride
CID 12348472
5-Methyl-2-(trifluoromethyl)-1H-imidazole
CID 591585
1,2-Dimethyl-1H-imidazole-5-methanamine
CID 13062778
2-chloro-1,5-dimethyl-1H-imidazole
CID 60069416
5-ethynyl-1,2-dimethyl-1H-imidazole
CID 88852785
1-methyl-4-(trifluoromethyl)-1H-imidazol-2-amine
CID 138991202
(NE)-N-[(3-methyl-1-prop-2-enylimidazol-1-ium-4-yl)methylidene]hydroxylamine iodide
CID 44283875
1,2-Dimethyl-4-(trifluoromethyl)-1h-imidazole
CID 12747526
1H-Imidazole, 1-(difluoromethyl)-4-methyl-
CID 119094149

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole?
The IUPAC name of 1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole (CID 123349772) is 1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole?
The canonical SMILES for 1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole is C=CC=Cn1cc(C(F)(F)F)nc1C.
What is the InChIKey of 1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole?
The InChIKey is WGMDUYYMESFEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2/c1-3-4-5-14-6-8(9(10,11)12)13-7(14)2/h3-6H,1H2,2H3.
What are the key properties of 1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole?
1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole has a molecular weight of 202.18 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dienyl-2-methyl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 123349772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).