[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H11F3N2O7 — CID 4854913

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O7/c15-14(16,17)9-5-8(19(22)23)1-2-10(9)18-12(20)7-26-13(21)11-6-24-3-4-25-11/h1-2,5-6H,3-4,7H2,(H,18,20)
InChIKeyYBKHOZZTCQFXDJ-UHFFFAOYSA-N
MW376.24 g/mol
LogP1.98
Rot. Bonds5

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 4854913) has the molecular formula C14H11F3N2O7 and a molecular weight of 376.24 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID4854913
Molecular FormulaC14H11F3N2O7
Molecular Weight376.24 g/mol
Exact Mass376.05
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O7/c15-14(16,17)9-5-8(19(22)23)1-2-10(9)18-12(20)7-26-13(21)11-6-24-3-4-25-11/h1-2,5-6H,3-4,7H2,(H,18,20)
InChIKeyYBKHOZZTCQFXDJ-UHFFFAOYSA-N
XLogP1.98
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587809
[2-(4-Methyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 3557007
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508563
2-ethoxy-N-(2-methyl-4-nitrophenyl)acetamide
CID 2948027
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 4855643
2-methoxy-N-(2-methyl-4-nitrophenyl)acetamide
CID 2915336
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2353602
[2-(4-Fluoro-3-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2530658
[1-[4-Nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 3925910
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethylbutanoate
CID 4992674
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6033656
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate
CID 6219527

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 4854913) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is YBKHOZZTCQFXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O7/c15-14(16,17)9-5-8(19(22)23)1-2-10(9)18-12(20)7-26-13(21)11-6-24-3-4-25-11/h1-2,5-6H,3-4,7H2,(H,18,20).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 376.24 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 4854913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).