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

C₇H₅F₃N₂O — CID 130564742

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 Name: 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
• PubChem CID: 130564742
• Molecular Formula: C₇H₅F₃N₂O
• Molecular Weight: 190.12 g/mol
• Exact Mass: 190.04
• IUPAC Name: 1-(1H-imidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
• SMILES: C=C(C(=O)c1ncc[nH]1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c1-4(7(8,9)10)5(13)6-11-2-3-12-6/h2-3H,1H2,(H,11,12)
• InChIKey: AAEUGPMYBDOLDX-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 45.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	190.12
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 130564742 — identifiers, structure, computed properties (public domain)

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