ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate

C11H11F2NO4 — CID 155932528

IUPACethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)(F)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H11F2NO4/c1-3-18-10(15)11(2,13)7-4-5-9(14(16)17)8(12)6-7/h4-6H,3H2,1-2H3
InChIKeyJELSUNHZRGRRDF-UHFFFAOYSA-N
MW259.21 g/mol
LogP2.48
Rot. Bonds4

About ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate

ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate (PubChem CID 155932528) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate
PubChem CID155932528
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Nameethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)(F)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H11F2NO4/c1-3-18-10(15)11(2,13)7-4-5-9(14(16)17)8(12)6-7/h4-6H,3H2,1-2H3
InChIKeyJELSUNHZRGRRDF-UHFFFAOYSA-N
XLogP2.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate (CID 155932528) is ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate is CCOC(=O)C(C)(F)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate?
The InChIKey is JELSUNHZRGRRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-3-18-10(15)11(2,13)7-4-5-9(14(16)17)8(12)6-7/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate?
ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate has a molecular weight of 259.21 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(3-fluoro-4-nitrophenyl)propanoate is sourced from PubChem (CID 155932528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).