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

C15H13F3N2O7 — CID 3925910

IUPAC[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(OC(=O)C1=COCCO1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O7/c1-8(27-14(22)12-7-25-4-5-26-12)13(21)19-11-3-2-9(20(23)24)6-10(11)15(16,17)18/h2-3,6-8H,4-5H2,1H3,(H,19,21)
InChIKeyLSCMJKLUMGVNRM-UHFFFAOYSA-N
MW390.27 g/mol
LogP2.37
Rot. Bonds5

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

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 3925910) has the molecular formula C15H13F3N2O7 and a molecular weight of 390.27 g/mol. Its IUPAC name is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID3925910
Molecular FormulaC15H13F3N2O7
Molecular Weight390.27 g/mol
Exact Mass390.07
IUPAC Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(OC(=O)C1=COCCO1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O7/c1-8(27-14(22)12-7-25-4-5-26-12)13(21)19-11-3-2-9(20(23)24)6-10(11)15(16,17)18/h2-3,6-8H,4-5H2,1H3,(H,19,21)
InChIKeyLSCMJKLUMGVNRM-UHFFFAOYSA-N
XLogP2.37
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 3925910) is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CC(OC(=O)C1=COCCO1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is LSCMJKLUMGVNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O7/c1-8(27-14(22)12-7-25-4-5-26-12)13(21)19-11-3-2-9(20(23)24)6-10(11)15(16,17)18/h2-3,6-8H,4-5H2,1H3,(H,19,21).
What are the key properties of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 390.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 3925910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).