[4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate

C15H11F3N2O3 — CID 5092706

IUPAC[4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate
SMILESNC(=O)Cc1ccc(OC(=O)c2cccnc2C(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)13-11(2-1-7-20-13)14(22)23-10-5-3-9(4-6-10)8-12(19)21/h1-7H,8H2,(H2,19,21)
InChIKeyOLLXPJNETSVCLU-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.35
Rot. Bonds4

About [4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate

[4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 5092706) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is [4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID5092706
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name[4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate
SMILESNC(=O)Cc1ccc(OC(=O)c2cccnc2C(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)13-11(2-1-7-20-13)14(22)23-10-5-3-9(4-6-10)8-12(19)21/h1-7H,8H2,(H2,19,21)
InChIKeyOLLXPJNETSVCLU-UHFFFAOYSA-N
XLogP2.35
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of [4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate (CID 5092706) is [4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for [4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for [4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate is NC(=O)Cc1ccc(OC(=O)c2cccnc2C(F)(F)F)cc1.
What is the InChIKey of [4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is OLLXPJNETSVCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c16-15(17,18)13-11(2-1-7-20-13)14(22)23-10-5-3-9(4-6-10)8-12(19)21/h1-7H,8H2,(H2,19,21).
What are the key properties of [4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate?
[4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 324.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 5092706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).