[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate

C16H11F3N2O5 — CID 2503635

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(F)(F)F)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11F3N2O5/c17-16(18,19)13-7-2-1-6-12(13)15(23)26-9-14(22)20-10-4-3-5-11(8-10)21(24)25/h1-8H,9H2,(H,20,22)
InChIKeyDBBAAWBAAHMPKW-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.41
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 2503635) has the molecular formula C16H11F3N2O5 and a molecular weight of 368.27 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID2503635
Molecular FormulaC16H11F3N2O5
Molecular Weight368.27 g/mol
Exact Mass368.06
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(F)(F)F)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11F3N2O5/c17-16(18,19)13-7-2-1-6-12(13)15(23)26-9-14(22)20-10-4-3-5-11(8-10)21(24)25/h1-8H,9H2,(H,20,22)
InChIKeyDBBAAWBAAHMPKW-UHFFFAOYSA-N
XLogP3.41
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.41
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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Related Compounds

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838147
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 4618740
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 3659043
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131387
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100965

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 2503635) is [2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate is O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is DBBAAWBAAHMPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O5/c17-16(18,19)13-7-2-1-6-12(13)15(23)26-9-14(22)20-10-4-3-5-11(8-10)21(24)25/h1-8H,9H2,(H,20,22).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 368.27 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 2503635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).