[2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate

C12H14F3N3O4 — CID 18509771

IUPAC[2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate
SMILESCC(=O)OCC(C)(C)Nc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N3O4/c1-7(19)22-6-11(2,3)17-10-9(18(20)21)4-8(5-16-10)12(13,14)15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyJGLILSXHBKRIQA-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.76
Rot. Bonds5

About [2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate

[2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate (PubChem CID 18509771) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is [2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate.

Molecular Properties

Compound Name[2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate
PubChem CID18509771
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Name[2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate
SMILESCC(=O)OCC(C)(C)Nc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N3O4/c1-7(19)22-6-11(2,3)17-10-9(18(20)21)4-8(5-16-10)12(13,14)15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyJGLILSXHBKRIQA-UHFFFAOYSA-N
XLogP2.76
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate?
The IUPAC name of [2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate (CID 18509771) is [2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate.
What is the SMILES notation for [2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate?
The canonical SMILES for [2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate is CC(=O)OCC(C)(C)Nc1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate?
The InChIKey is JGLILSXHBKRIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c1-7(19)22-6-11(2,3)17-10-9(18(20)21)4-8(5-16-10)12(13,14)15/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of [2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate?
[2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate has a molecular weight of 321.26 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate is sourced from PubChem (CID 18509771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).