1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one

C8H7F3N2O — CID 130564753

IUPAC1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)c1nccn1C)C(F)(F)F
InChIInChI=1S/C8H7F3N2O/c1-5(8(9,10)11)6(14)7-12-3-4-13(7)2/h3-4H,1H2,2H3
InChIKeyNCSZVIOMFAYDLC-UHFFFAOYSA-N
MW204.15 g/mol
LogP1.72
Rot. Bonds2

About 1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 130564753) has the molecular formula C8H7F3N2O and a molecular weight of 204.15 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID130564753
Molecular FormulaC8H7F3N2O
Molecular Weight204.15 g/mol
Exact Mass204.05
IUPAC Name1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)c1nccn1C)C(F)(F)F
InChIInChI=1S/C8H7F3N2O/c1-5(8(9,10)11)6(14)7-12-3-4-13(7)2/h3-4H,1H2,2H3
InChIKeyNCSZVIOMFAYDLC-UHFFFAOYSA-N
XLogP1.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 130564753) is 1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)c1nccn1C)C(F)(F)F.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is NCSZVIOMFAYDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O/c1-5(8(9,10)11)6(14)7-12-3-4-13(7)2/h3-4H,1H2,2H3.
What are the key properties of 1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 204.15 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 130564753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).