[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate

C17H13F3N2O5 — CID 7505655

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O5/c1-10-6-7-11(22(25)26)8-14(10)21-15(23)9-27-16(24)12-4-2-3-5-13(12)17(18,19)20/h2-8H,9H2,1H3,(H,21,23)
InChIKeyQELXXHURPKOJJW-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.72
Rot. Bonds5

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 7505655) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID7505655
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O5/c1-10-6-7-11(22(25)26)8-14(10)21-15(23)9-27-16(24)12-4-2-3-5-13(12)17(18,19)20/h2-8H,9H2,1H3,(H,21,23)
InChIKeyQELXXHURPKOJJW-UHFFFAOYSA-N
XLogP3.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.72
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-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838147
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 4618740
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838136
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373392
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492898
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987122
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820535

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 7505655) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is QELXXHURPKOJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c1-10-6-7-11(22(25)26)8-14(10)21-15(23)9-27-16(24)12-4-2-3-5-13(12)17(18,19)20/h2-8H,9H2,1H3,(H,21,23).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 382.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7505655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).