[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate

C20H12ClF3N2O6 — CID 3933054

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C20H12ClF3N2O6/c21-12-6-7-14(13(10-12)20(22,23)24)25-18(27)17(11-4-2-1-3-5-11)32-19(28)15-8-9-16(31-15)26(29)30/h1-10,17H,(H,25,27)
InChIKeyMLKCIRSPFTXWHJ-UHFFFAOYSA-N
MW468.77 g/mol
LogP5.40
Rot. Bonds6

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate (PubChem CID 3933054) has the molecular formula C20H12ClF3N2O6 and a molecular weight of 468.77 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
PubChem CID3933054
Molecular FormulaC20H12ClF3N2O6
Molecular Weight468.77 g/mol
Exact Mass468.03
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C20H12ClF3N2O6/c21-12-6-7-14(13(10-12)20(22,23)24)25-18(27)17(11-4-2-1-3-5-11)32-19(28)15-8-9-16(31-15)26(29)30/h1-10,17H,(H,25,27)
InChIKeyMLKCIRSPFTXWHJ-UHFFFAOYSA-N
XLogP5.40
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 55.40
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

[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2358430
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 2411199
[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 2358089
(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate
CID 16961796
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3625259
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4592267
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 5061680
[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 18198734
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 7967501
(2S)-2-anilino-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 2464532
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 4210643

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate (CID 3933054) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate is O=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is MLKCIRSPFTXWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O6/c21-12-6-7-14(13(10-12)20(22,23)24)25-18(27)17(11-4-2-1-3-5-11)32-19(28)15-8-9-16(31-15)26(29)30/h1-10,17H,(H,25,27).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 468.77 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 3933054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).