[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate

C15H17F3N2O5 — CID 4992674

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O5/c1-3-9(4-2)14(22)25-8-13(21)19-12-6-5-10(20(23)24)7-11(12)15(16,17)18/h5-7,9H,3-4,8H2,1-2H3,(H,19,21)
InChIKeyYYXCSBFJXINCHU-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.53
Rot. Bonds7

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate (PubChem CID 4992674) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate
PubChem CID4992674
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O5/c1-3-9(4-2)14(22)25-8-13(21)19-12-6-5-10(20(23)24)7-11(12)15(16,17)18/h5-7,9H,3-4,8H2,1-2H3,(H,19,21)
InChIKeyYYXCSBFJXINCHU-UHFFFAOYSA-N
XLogP3.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
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 [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate (CID 4992674) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate is CCC(CC)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate?
The InChIKey is YYXCSBFJXINCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c1-3-9(4-2)14(22)25-8-13(21)19-12-6-5-10(20(23)24)7-11(12)15(16,17)18/h5-7,9H,3-4,8H2,1-2H3,(H,19,21).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate has a molecular weight of 362.30 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate is sourced from PubChem (CID 4992674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).