methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate

C11H12F3N3O4 — CID 106750113

IUPACmethyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate
SMILESCCN(CC(=O)OC)c1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O4/c1-3-16(6-10(18)21-2)7-4-9(11(12,13)14)15-5-8(7)17(19)20/h4-5H,3,6H2,1-2H3
InChIKeyWTQAEIPBOQZWLP-UHFFFAOYSA-N
MW307.23 g/mol
LogP2.01
Rot. Bonds5

About methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate

methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate (PubChem CID 106750113) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate
PubChem CID106750113
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Namemethyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate
SMILESCCN(CC(=O)OC)c1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O4/c1-3-16(6-10(18)21-2)7-4-9(11(12,13)14)15-5-8(7)17(19)20/h4-5H,3,6H2,1-2H3
InChIKeyWTQAEIPBOQZWLP-UHFFFAOYSA-N
XLogP2.01
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
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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Related Compounds

methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]acetate
CID 126645382
2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106750090
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol
CID 106750095
3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
CID 106748656
methyl 2-[ethyl-(4-nitro-2-pyridinyl)amino]acetate
CID 62005391
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
CID 106748979
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
CID 62005759
N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine
CID 87490561

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate?
The IUPAC name of methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate (CID 106750113) is methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate.
What is the SMILES notation for methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate?
The canonical SMILES for methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate is CCN(CC(=O)OC)c1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate?
The InChIKey is WTQAEIPBOQZWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c1-3-16(6-10(18)21-2)7-4-9(11(12,13)14)15-5-8(7)17(19)20/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate?
methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate has a molecular weight of 307.23 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate is sourced from PubChem (CID 106750113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).