ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate

C16H14F3N3O4 — CID 67170956

IUPACethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1nc(-c2cccc(C(F)(F)F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O4/c1-2-26-14(23)9-20-15-13(22(24)25)7-6-12(21-15)10-4-3-5-11(8-10)16(17,18)19/h3-8H,2,9H2,1H3,(H,20,21)
InChIKeyUMIZVIMHODBECW-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.65
Rot. Bonds6

About ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate

ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate (PubChem CID 67170956) has the molecular formula C16H14F3N3O4 and a molecular weight of 369.30 g/mol. Its IUPAC name is ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate
PubChem CID67170956
Molecular FormulaC16H14F3N3O4
Molecular Weight369.30 g/mol
Exact Mass369.09
IUPAC Nameethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1nc(-c2cccc(C(F)(F)F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O4/c1-2-26-14(23)9-20-15-13(22(24)25)7-6-12(21-15)10-4-3-5-11(8-10)16(17,18)19/h3-8H,2,9H2,1H3,(H,20,21)
InChIKeyUMIZVIMHODBECW-UHFFFAOYSA-N
XLogP3.65
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.65
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 ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate (CID 67170956) is ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate is CCOC(=O)CNc1nc(-c2cccc(C(F)(F)F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate?
The InChIKey is UMIZVIMHODBECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4/c1-2-26-14(23)9-20-15-13(22(24)25)7-6-12(21-15)10-4-3-5-11(8-10)16(17,18)19/h3-8H,2,9H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate?
ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate has a molecular weight of 369.30 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-nitro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 67170956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).