4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione

C8H7F3N2O2 — CID 107972691

IUPAC4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione
SMILESCn1cnc(C(=O)CC(=O)C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2O2/c1-13-3-5(12-4-13)6(14)2-7(15)8(9,10)11/h3-4H,2H2,1H3
InChIKeyISQIEVJDHCLSDH-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.12
Rot. Bonds3

About 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione

4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione (PubChem CID 107972691) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione
PubChem CID107972691
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione
SMILESCn1cnc(C(=O)CC(=O)C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2O2/c1-13-3-5(12-4-13)6(14)2-7(15)8(9,10)11/h3-4H,2H2,1H3
InChIKeyISQIEVJDHCLSDH-UHFFFAOYSA-N
XLogP1.12
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione (CID 107972691) is 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione is Cn1cnc(C(=O)CC(=O)C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione?
The InChIKey is ISQIEVJDHCLSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c1-13-3-5(12-4-13)6(14)2-7(15)8(9,10)11/h3-4H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione?
4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione has a molecular weight of 220.15 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-methylimidazol-4-yl)butane-1,3-dione is sourced from PubChem (CID 107972691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).