4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione

C11H14F2N2O2 — CID 170954353

IUPAC4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione
SMILESCc1ncc(C(=O)CC(=O)C(F)F)n1C(C)C
InChIInChI=1S/C11H14F2N2O2/c1-6(2)15-7(3)14-5-8(15)9(16)4-10(17)11(12)13/h5-6,11H,4H2,1-3H3
InChIKeyLQBXACHUVPGKOD-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.18
Rot. Bonds5

About 4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione

4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione (PubChem CID 170954353) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is 4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione
PubChem CID170954353
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Name4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione
SMILESCc1ncc(C(=O)CC(=O)C(F)F)n1C(C)C
InChIInChI=1S/C11H14F2N2O2/c1-6(2)15-7(3)14-5-8(15)9(16)4-10(17)11(12)13/h5-6,11H,4H2,1-3H3
InChIKeyLQBXACHUVPGKOD-UHFFFAOYSA-N
XLogP2.18
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.18
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-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione (CID 170954353) is 4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione is Cc1ncc(C(=O)CC(=O)C(F)F)n1C(C)C.
What is the InChIKey of 4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione?
The InChIKey is LQBXACHUVPGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c1-6(2)15-7(3)14-5-8(15)9(16)4-10(17)11(12)13/h5-6,11H,4H2,1-3H3.
What are the key properties of 4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione?
4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione has a molecular weight of 244.24 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)butane-1,3-dione is sourced from PubChem (CID 170954353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).