[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate

C16H10ClF3N2O5 — CID 7838249

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClF3N2O5/c17-9-5-6-12(13(7-9)22(25)26)21-14(23)8-27-15(24)10-3-1-2-4-11(10)16(18,19)20/h1-7H,8H2,(H,21,23)
InChIKeyPUFMGGSJHVSXBE-UHFFFAOYSA-N
MW402.71 g/mol
LogP4.06
Rot. Bonds5

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 7838249) has the molecular formula C16H10ClF3N2O5 and a molecular weight of 402.71 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID7838249
Molecular FormulaC16H10ClF3N2O5
Molecular Weight402.71 g/mol
Exact Mass402.02
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClF3N2O5/c17-9-5-6-12(13(7-9)22(25)26)21-14(23)8-27-15(24)10-3-1-2-4-11(10)16(18,19)20/h1-7H,8H2,(H,21,23)
InChIKeyPUFMGGSJHVSXBE-UHFFFAOYSA-N
XLogP4.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 54.06
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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859795
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46811996
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
[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-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405046
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 7838249) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate is O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is PUFMGGSJHVSXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O5/c17-9-5-6-12(13(7-9)22(25)26)21-14(23)8-27-15(24)10-3-1-2-4-11(10)16(18,19)20/h1-7H,8H2,(H,21,23).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 402.71 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7838249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).