4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione

C11H9F2NO4 — CID 114249528

IUPAC4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
SMILESCC(F)(F)C(=O)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9F2NO4/c1-11(12,13)10(16)6-9(15)7-3-2-4-8(5-7)14(17)18/h2-5H,6H2,1H3
InChIKeyWJTRXOBBACXZRB-UHFFFAOYSA-N
MW257.19 g/mol
LogP2.39
Rot. Bonds5

About 4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione

4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione (PubChem CID 114249528) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is 4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
PubChem CID114249528
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
SMILESCC(F)(F)C(=O)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9F2NO4/c1-11(12,13)10(16)6-9(15)7-3-2-4-8(5-7)14(17)18/h2-5H,6H2,1H3
InChIKeyWJTRXOBBACXZRB-UHFFFAOYSA-N
XLogP2.39
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate
CID 73292480
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
1-(3-nitrophenyl)hexan-1-one
CID 12026868
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
CID 744469
3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 45156420
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione (CID 114249528) is 4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione is CC(F)(F)C(=O)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione?
The InChIKey is WJTRXOBBACXZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-11(12,13)10(16)6-9(15)7-3-2-4-8(5-7)14(17)18/h2-5H,6H2,1H3.
What are the key properties of 4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione?
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione has a molecular weight of 257.19 g/mol, XLogP of 2.39, 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-(3-nitrophenyl)pentane-1,3-dione is sourced from PubChem (CID 114249528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).