2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole

C8H6F6N2 — CID 89338191

IUPAC2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole
SMILESC=CC(c1ncc[nH]1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6N2/c1-2-6(7(9,10)11,8(12,13)14)5-15-3-4-16-5/h2-4H,1H2,(H,15,16)
InChIKeyJHSIWWKTSJPDDX-UHFFFAOYSA-N
MW244.14 g/mol
LogP2.96
Rot. Bonds2

About 2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole

2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole (PubChem CID 89338191) has the molecular formula C8H6F6N2 and a molecular weight of 244.14 g/mol. Its IUPAC name is 2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole.

Molecular Properties

Compound Name2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole
PubChem CID89338191
Molecular FormulaC8H6F6N2
Molecular Weight244.14 g/mol
Exact Mass244.04
IUPAC Name2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole
SMILESC=CC(c1ncc[nH]1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6N2/c1-2-6(7(9,10)11,8(12,13)14)5-15-3-4-16-5/h2-4H,1H2,(H,15,16)
InChIKeyJHSIWWKTSJPDDX-UHFFFAOYSA-N
XLogP2.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylimidazole
CID 66130
1H-Imidazole, 2-(1-methylethyl)-
CID 123457
2-(trifluoromethyl)-1H-imidazole
CID 585838
2-(Henicosafluorodecyl)-1h-imidazole
CID 575911
2-(Heptafluoropropyl)-1h-imidazole
CID 576201
2-tert-butyl-1H-imidazole
CID 498442
3-(1H-Imidazol-2-yl)propan-1-amine
CID 13290797
2-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1H-imidazole
CID 138396387
1H-Imidazole-2-ethanamine
CID 3082145
2-Vinylimidazole
CID 564928
Imidazole, 2-pentafluoroethyl-
CID 576170
2-Subsituted 1H-imidazole, 28
CID 57339818

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole?
The IUPAC name of 2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole (CID 89338191) is 2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole.
What is the SMILES notation for 2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole?
The canonical SMILES for 2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole is C=CC(c1ncc[nH]1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole?
The InChIKey is JHSIWWKTSJPDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2/c1-2-6(7(9,10)11,8(12,13)14)5-15-3-4-16-5/h2-4H,1H2,(H,15,16).
What are the key properties of 2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole?
2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole has a molecular weight of 244.14 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1-trifluoro-2-(trifluoromethyl)but-3-en-2-yl]-1H-imidazole is sourced from PubChem (CID 89338191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).