[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C15H11F3N2O5S — CID 7837741

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O5S/c1-8-4-5-26-13(8)14(22)25-7-12(21)19-10-3-2-9(15(16,17)18)6-11(10)20(23)24/h2-6H,7H2,1H3,(H,19,21)
InChIKeyDZRGQZYODBQKEN-UHFFFAOYSA-N
MW388.32 g/mol
LogP3.78
Rot. Bonds5

About [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7837741) has the molecular formula C15H11F3N2O5S and a molecular weight of 388.32 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID7837741
Molecular FormulaC15H11F3N2O5S
Molecular Weight388.32 g/mol
Exact Mass388.03
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O5S/c1-8-4-5-26-13(8)14(22)25-7-12(21)19-10-3-2-9(15(16,17)18)6-11(10)20(23)24/h2-6H,7H2,1H3,(H,19,21)
InChIKeyDZRGQZYODBQKEN-UHFFFAOYSA-N
XLogP3.78
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.78
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-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 33278416
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate
CID 7835097
3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]thiophene-2-carbohydrazide
CID 29409132
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751366
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457

Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 7837741) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is DZRGQZYODBQKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O5S/c1-8-4-5-26-13(8)14(22)25-7-12(21)19-10-3-2-9(15(16,17)18)6-11(10)20(23)24/h2-6H,7H2,1H3,(H,19,21).
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 388.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).