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

C17H10F3N3O5 — CID 4618740

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H10F3N3O5/c18-17(19,20)13-4-2-1-3-12(13)16(25)28-9-15(24)22-14-6-5-11(23(26)27)7-10(14)8-21/h1-7H,9H2,(H,22,24)
InChIKeyVEZRZJLIINDEDY-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.28
Rot. Bonds5

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

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 4618740) has the molecular formula C17H10F3N3O5 and a molecular weight of 393.28 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID4618740
Molecular FormulaC17H10F3N3O5
Molecular Weight393.28 g/mol
Exact Mass393.06
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H10F3N3O5/c18-17(19,20)13-4-2-1-3-12(13)16(25)28-9-15(24)22-14-6-5-11(23(26)27)7-10(14)8-21/h1-7H,9H2,(H,22,24)
InChIKeyVEZRZJLIINDEDY-UHFFFAOYSA-N
XLogP3.28
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838147
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228741
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23761827

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 4618740) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is VEZRZJLIINDEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O5/c18-17(19,20)13-4-2-1-3-12(13)16(25)28-9-15(24)22-14-6-5-11(23(26)27)7-10(14)8-21/h1-7H,9H2,(H,22,24).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 393.28 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 4618740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).