5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one

C10H12F2N2O — CID 58962890

IUPAC5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one
SMILESCC(CCC(=O)c1cn(C)cn1)=C(F)F
InChIInChI=1S/C10H12F2N2O/c1-7(10(11)12)3-4-9(15)8-5-14(2)6-13-8/h5-6H,3-4H2,1-2H3
InChIKeyOIJRHVWMALWZRK-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.55
Rot. Bonds4

About 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one

5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one (PubChem CID 58962890) has the molecular formula C10H12F2N2O and a molecular weight of 214.22 g/mol. Its IUPAC name is 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one.

Molecular Properties

Compound Name5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one
PubChem CID58962890
Molecular FormulaC10H12F2N2O
Molecular Weight214.22 g/mol
Exact Mass214.09
IUPAC Name5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one
SMILESCC(CCC(=O)c1cn(C)cn1)=C(F)F
InChIInChI=1S/C10H12F2N2O/c1-7(10(11)12)3-4-9(15)8-5-14(2)6-13-8/h5-6H,3-4H2,1-2H3
InChIKeyOIJRHVWMALWZRK-UHFFFAOYSA-N
XLogP2.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one?
The IUPAC name of 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one (CID 58962890) is 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one.
What is the SMILES notation for 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one?
The canonical SMILES for 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one is CC(CCC(=O)c1cn(C)cn1)=C(F)F.
What is the InChIKey of 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one?
The InChIKey is OIJRHVWMALWZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O/c1-7(10(11)12)3-4-9(15)8-5-14(2)6-13-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one?
5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one has a molecular weight of 214.22 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one is sourced from PubChem (CID 58962890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).