[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate

C15H11F3N2O5S — CID 8631539

IUPAC[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccs1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O5S/c1-8(25-14(22)12-3-2-6-26-12)13(21)19-11-5-4-9(20(23)24)7-10(11)15(16,17)18/h2-8H,1H3,(H,19,21)/t8-/m1/s1
InChIKeyITCXFDMJQCANBR-MRVPVSSYSA-N
MW388.32 g/mol
LogP3.86
Rot. Bonds5

About [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate

[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 8631539) has the molecular formula C15H11F3N2O5S and a molecular weight of 388.32 g/mol. Its IUPAC name is [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID8631539
Molecular FormulaC15H11F3N2O5S
Molecular Weight388.32 g/mol
Exact Mass388.03
IUPAC Name[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccs1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O5S/c1-8(25-14(22)12-3-2-6-26-12)13(21)19-11-5-4-9(20(23)24)7-10(11)15(16,17)18/h2-8H,1H3,(H,19,21)/t8-/m1/s1
InChIKeyITCXFDMJQCANBR-MRVPVSSYSA-N
XLogP3.86
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 ≤ 53.86
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

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631546
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815147
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018507
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55307869
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55322590
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 5024646
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55567738
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 41094039
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55315011

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 8631539) is [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate is C[C@@H](OC(=O)c1cccs1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is ITCXFDMJQCANBR-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H11F3N2O5S/c1-8(25-14(22)12-3-2-6-26-12)13(21)19-11-5-4-9(20(23)24)7-10(11)15(16,17)18/h2-8H,1H3,(H,19,21)/t8-/m1/s1.
What are the key properties of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate?
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 388.32 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 8631539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).