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

C11H12F3N3O4 — CID 70017385

IUPAC[(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate
SMILESCC(=O)OC[C@@H](C)Nc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O4/c1-6(5-21-7(2)18)16-10-9(17(19)20)3-8(4-15-10)11(12,13)14/h3-4,6H,5H2,1-2H3,(H,15,16)/t6-/m1/s1
InChIKeyMUYNLXYPQIZWLV-ZCFIWIBFSA-N
MW307.23 g/mol
LogP2.37
Rot. Bonds5

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

[(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate (PubChem CID 70017385) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is [(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate
PubChem CID70017385
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name[(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate
SMILESCC(=O)OC[C@@H](C)Nc1ncc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O4/c1-6(5-21-7(2)18)16-10-9(17(19)20)3-8(4-15-10)11(12,13)14/h3-4,6H,5H2,1-2H3,(H,15,16)/t6-/m1/s1
InChIKeyMUYNLXYPQIZWLV-ZCFIWIBFSA-N
XLogP2.37
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 52.37
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 [(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate?
The IUPAC name of [(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate (CID 70017385) is [(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate.
What is the SMILES notation for [(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate?
The canonical SMILES for [(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate is CC(=O)OC[C@@H](C)Nc1ncc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate?
The InChIKey is MUYNLXYPQIZWLV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c1-6(5-21-7(2)18)16-10-9(17(19)20)3-8(4-15-10)11(12,13)14/h3-4,6H,5H2,1-2H3,(H,15,16)/t6-/m1/s1.
What are the key properties of [(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate?
[(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate has a molecular weight of 307.23 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl] acetate is sourced from PubChem (CID 70017385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).