methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate

C17H15F3N2O4 — CID 86589861

IUPACmethyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCn2cccc/c2=N\C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2O4/c1-25-15(23)12-5-7-13(8-6-12)26-11-10-22-9-3-2-4-14(22)21-16(24)17(18,19)20/h2-9H,10-11H2,1H3/b21-14+
InChIKeyIJYAQXBHVNNAGP-KGENOOAVSA-N
MW368.31 g/mol
LogP2.34
Rot. Bonds5

About methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate

methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate (PubChem CID 86589861) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate
PubChem CID86589861
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Namemethyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCn2cccc/c2=N\C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2O4/c1-25-15(23)12-5-7-13(8-6-12)26-11-10-22-9-3-2-4-14(22)21-16(24)17(18,19)20/h2-9H,10-11H2,1H3/b21-14+
InChIKeyIJYAQXBHVNNAGP-KGENOOAVSA-N
XLogP2.34
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate (CID 86589861) is methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate is COC(=O)c1ccc(OCCn2cccc/c2=N\C(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate?
The InChIKey is IJYAQXBHVNNAGP-KGENOOAVSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-25-15(23)12-5-7-13(8-6-12)26-11-10-22-9-3-2-4-14(22)21-16(24)17(18,19)20/h2-9H,10-11H2,1H3/b21-14+.
What are the key properties of methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate?
methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate has a molecular weight of 368.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(2,2,2-trifluoroacetyl)imino-1-pyridinyl]ethoxy]benzoate is sourced from PubChem (CID 86589861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).