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

C10H7F2NO4 — CID 43118322

IUPAC4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7F2NO4/c11-10(12)9(15)5-8(14)6-2-1-3-7(4-6)13(16)17/h1-4,10H,5H2
InChIKeyDZZMLEWJAMFDGA-UHFFFAOYSA-N
MW243.16 g/mol
LogP2.00
Rot. Bonds5

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

4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione (PubChem CID 43118322) has the molecular formula C10H7F2NO4 and a molecular weight of 243.16 g/mol. Its IUPAC name is 4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
PubChem CID43118322
Molecular FormulaC10H7F2NO4
Molecular Weight243.16 g/mol
Exact Mass243.03
IUPAC Name4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7F2NO4/c11-10(12)9(15)5-8(14)6-2-1-3-7(4-6)13(16)17/h1-4,10H,5H2
InChIKeyDZZMLEWJAMFDGA-UHFFFAOYSA-N
XLogP2.00
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 52.00
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'}

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Related Compounds

1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
CID 82101589
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
3-nitrobenzoyl iodide
CID 87511250
1-(3-nitrophenyl)hexan-1-one
CID 12026868
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione (CID 43118322) is 4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione is O=C(CC(=O)C(F)F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione?
The InChIKey is DZZMLEWJAMFDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO4/c11-10(12)9(15)5-8(14)6-2-1-3-7(4-6)13(16)17/h1-4,10H,5H2.
What are the key properties of 4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione?
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione has a molecular weight of 243.16 g/mol, XLogP of 2.00, 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)butane-1,3-dione is sourced from PubChem (CID 43118322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).