2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate

C15H13F3N2O3 — CID 141390042

IUPAC2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate
SMILESO=C(OCCNc1ccc(=O)[nH]c1C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)13-11(6-7-12(21)20-13)19-8-9-23-14(22)10-4-2-1-3-5-10/h1-7,19H,8-9H2,(H,20,21)
InChIKeyVXUNEYSDANDAKU-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.66
Rot. Bonds5

About 2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate

2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate (PubChem CID 141390042) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate.

Molecular Properties

Compound Name2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate
PubChem CID141390042
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate
SMILESO=C(OCCNc1ccc(=O)[nH]c1C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)13-11(6-7-12(21)20-13)19-8-9-23-14(22)10-4-2-1-3-5-10/h1-7,19H,8-9H2,(H,20,21)
InChIKeyVXUNEYSDANDAKU-UHFFFAOYSA-N
XLogP2.66
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate
CID 141390027
2-(methylamino)ethyl benzoate
CID 158644589
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 163743019
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
[(2-benzoyloxyethylamino)azaniumyl]azanide
CID 176837320
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
CID 89228347

Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate?
The IUPAC name of 2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate (CID 141390042) is 2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate.
What is the SMILES notation for 2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate?
The canonical SMILES for 2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate is O=C(OCCNc1ccc(=O)[nH]c1C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate?
The InChIKey is VXUNEYSDANDAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c16-15(17,18)13-11(6-7-12(21)20-13)19-8-9-23-14(22)10-4-2-1-3-5-10/h1-7,19H,8-9H2,(H,20,21).
What are the key properties of 2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate?
2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate has a molecular weight of 326.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate is sourced from PubChem (CID 141390042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).