3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile

C12H13F2N3O3 — CID 115507514

IUPAC3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile
SMILESCOCCN(CCC#N)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H13F2N3O3/c1-20-6-5-16(4-2-3-15)11-8-9(13)7-10(14)12(11)17(18)19/h7-8H,2,4-6H2,1H3
InChIKeyJYQXSQHUEBKXFX-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.24
Rot. Bonds7

About 3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile

3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile (PubChem CID 115507514) has the molecular formula C12H13F2N3O3 and a molecular weight of 285.25 g/mol. Its IUPAC name is 3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile.

Molecular Properties

Compound Name3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile
PubChem CID115507514
Molecular FormulaC12H13F2N3O3
Molecular Weight285.25 g/mol
Exact Mass285.09
IUPAC Name3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile
SMILESCOCCN(CCC#N)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H13F2N3O3/c1-20-6-5-16(4-2-3-15)11-8-9(13)7-10(14)12(11)17(18)19/h7-8H,2,4-6H2,1H3
InChIKeyJYQXSQHUEBKXFX-UHFFFAOYSA-N
XLogP2.24
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile?
The IUPAC name of 3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile (CID 115507514) is 3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile.
What is the SMILES notation for 3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile?
The canonical SMILES for 3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile is COCCN(CCC#N)c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile?
The InChIKey is JYQXSQHUEBKXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3/c1-20-6-5-16(4-2-3-15)11-8-9(13)7-10(14)12(11)17(18)19/h7-8H,2,4-6H2,1H3.
What are the key properties of 3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile?
3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile has a molecular weight of 285.25 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile is sourced from PubChem (CID 115507514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).