1-(3,4-difluorophenyl)pentane-1,3-dione

C11H10F2O2 — CID 23234486

IUPAC1-(3,4-difluorophenyl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2O2/c1-2-8(14)6-11(15)7-3-4-9(12)10(13)5-7/h3-5H,2,6H2,1H3
InChIKeyFKSNNZZMCGHZMZ-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.52
Rot. Bonds4

About 1-(3,4-difluorophenyl)pentane-1,3-dione

1-(3,4-difluorophenyl)pentane-1,3-dione (PubChem CID 23234486) has the molecular formula C11H10F2O2 and a molecular weight of 212.19 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)pentane-1,3-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)pentane-1,3-dione
PubChem CID23234486
Molecular FormulaC11H10F2O2
Molecular Weight212.19 g/mol
Exact Mass212.06
IUPAC Name1-(3,4-difluorophenyl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2O2/c1-2-8(14)6-11(15)7-3-4-9(12)10(13)5-7/h3-5H,2,6H2,1H3
InChIKeyFKSNNZZMCGHZMZ-UHFFFAOYSA-N
XLogP2.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.52
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

methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
2-amino-1-(3,4-difluorophenyl)-2-methylbutan-1-one
CID 116590230
1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione
CID 12588959
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808
4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid
CID 91931208
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
2-butan-2-yloxy-1-(3,4-difluorophenyl)ethanone
CID 60904694
2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone
CID 64643753
1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64637510
1-[4-(3,4-difluorophenoxy)phenyl]propan-1-one
CID 114065895

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)pentane-1,3-dione?
The IUPAC name of 1-(3,4-difluorophenyl)pentane-1,3-dione (CID 23234486) is 1-(3,4-difluorophenyl)pentane-1,3-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)pentane-1,3-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)pentane-1,3-dione is CCC(=O)CC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)pentane-1,3-dione?
The InChIKey is FKSNNZZMCGHZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2/c1-2-8(14)6-11(15)7-3-4-9(12)10(13)5-7/h3-5H,2,6H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)pentane-1,3-dione?
1-(3,4-difluorophenyl)pentane-1,3-dione has a molecular weight of 212.19 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)pentane-1,3-dione is sourced from PubChem (CID 23234486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).