1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one

C7H5F3N2O — CID 130564742

IUPAC1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C7H5F3N2O/c1-4(7(8,9)10)5(13)6-11-2-3-12-6/h2-3H,1H2,(H,11,12)
InChIKeyAAEUGPMYBDOLDX-UHFFFAOYSA-N
MW190.12 g/mol
LogP1.71
Rot. Bonds2

About 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 130564742) has the molecular formula C7H5F3N2O and a molecular weight of 190.12 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID130564742
Molecular FormulaC7H5F3N2O
Molecular Weight190.12 g/mol
Exact Mass190.04
IUPAC Name1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C7H5F3N2O/c1-4(7(8,9)10)5(13)6-11-2-3-12-6/h2-3H,1H2,(H,11,12)
InChIKeyAAEUGPMYBDOLDX-UHFFFAOYSA-N
XLogP1.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Acetylimidazole
CID 538972
2,2,2-Trifluoro-1-(1H-imidazol-2-yl)ethanone
CID 565436
1-(1H-imidazol-2-yl)propan-1-one
CID 15210946
1-(1H-imidazol-2-yl)ethan-1-one hydrochloride
CID 53421982
1-(1H-imidazol-2-yl)propan-1-one hydrochloride
CID 55254807
2,2-difluoro-1-(1H-imidazol-2-yl)ethan-1-one
CID 88203833
1-(1H-Imidazol-2-yl)perfluorobutan-1-one
CID 53736662
2,2,3,3,3-pentafluoro-1-(1H-imidazol-2-yl)propan-1-one
CID 87502118
1-(1H-imidazol-2-yl)-2-methyl-propan-1-one
CID 10351768
1-Propanone, 1-(1H-imidazol-2-yl)-2,2-dimethyl-
CID 549399
2-fluoro-1-(1H-imidazol-2-yl)-2-methylpropan-1-one
CID 165661510
1-(1H-imidazol-2-yl)prop-2-en-1-one
CID 19824183

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 130564742) is 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)c1ncc[nH]1)C(F)(F)F.
What is the InChIKey of 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is AAEUGPMYBDOLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O/c1-4(7(8,9)10)5(13)6-11-2-3-12-6/h2-3H,1H2,(H,11,12).
What are the key properties of 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 190.12 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 130564742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).