1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione

C13H10F2N2O2 — CID 107972606

IUPAC1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
SMILESCn1cnc(C(=O)CC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C13H10F2N2O2/c1-17-6-10(16-7-17)11(18)5-12(19)13-8(14)3-2-4-9(13)15/h2-4,6-7H,5H2,1H3
InChIKeySEEMYJVJUKIKOP-UHFFFAOYSA-N
MW264.23 g/mol
LogP2.15
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione

1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione (PubChem CID 107972606) has the molecular formula C13H10F2N2O2 and a molecular weight of 264.23 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
PubChem CID107972606
Molecular FormulaC13H10F2N2O2
Molecular Weight264.23 g/mol
Exact Mass264.07
IUPAC Name1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
SMILESCn1cnc(C(=O)CC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C13H10F2N2O2/c1-17-6-10(16-7-17)11(18)5-12(19)13-8(14)3-2-4-9(13)15/h2-4,6-7H,5H2,1H3
InChIKeySEEMYJVJUKIKOP-UHFFFAOYSA-N
XLogP2.15
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 52.15
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 1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione (CID 107972606) is 1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione is Cn1cnc(C(=O)CC(=O)c2c(F)cccc2F)c1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The InChIKey is SEEMYJVJUKIKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2/c1-17-6-10(16-7-17)11(18)5-12(19)13-8(14)3-2-4-9(13)15/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione has a molecular weight of 264.23 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 107972606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).