1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione

C12H12F2O2 — CID 63319815

IUPAC1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2O2/c1-7(2)11(15)6-12(16)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3
InChIKeyODAURKLICPRKII-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.76
Rot. Bonds4

About 1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione

1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione (PubChem CID 63319815) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione
PubChem CID63319815
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione
SMILESCC(C)C(=O)CC(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2O2/c1-7(2)11(15)6-12(16)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3
InChIKeyODAURKLICPRKII-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-(3-methyl-2-oxobutyl)benzamide
CID 64996923
1-(2,4-difluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)ethanone
CID 107767572
1-(2,4-difluorophenyl)-3,4,4-trimethylpentan-1-one
CID 55262244
1-(2,4-difluorophenyl)-2-(ethylamino)ethanone
CID 82282170
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
1-(2,4-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 43337683
2,4-difluoro-N'-(3-methylbutanoyl)benzohydrazide
CID 43017989
ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
1-(2,4-difluorophenyl)octane-1,3-dione
CID 43321124
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
1-(2,4-difluorophenyl)-2-(2-fluorophenyl)ethanone
CID 43337688

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione?
The IUPAC name of 1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione (CID 63319815) is 1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione is CC(C)C(=O)CC(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione?
The InChIKey is ODAURKLICPRKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-7(2)11(15)6-12(16)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione?
1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione has a molecular weight of 226.22 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione is sourced from PubChem (CID 63319815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).