[3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate

C15H10F3NO3 — CID 723671

IUPAC[3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2)ccnc1C(F)(F)F
InChIInChI=1S/C15H10F3NO3/c1-9(20)12-11(7-8-19-13(12)15(16,17)18)22-14(21)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyJHXVHRLUWQNDBQ-UHFFFAOYSA-N
MW309.24 g/mol
LogP3.52
Rot. Bonds3

About [3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate

[3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate (PubChem CID 723671) has the molecular formula C15H10F3NO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is [3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate.

Molecular Properties

Compound Name[3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate
PubChem CID723671
Molecular FormulaC15H10F3NO3
Molecular Weight309.24 g/mol
Exact Mass309.06
IUPAC Name[3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2)ccnc1C(F)(F)F
InChIInChI=1S/C15H10F3NO3/c1-9(20)12-11(7-8-19-13(12)15(16,17)18)22-14(21)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyJHXVHRLUWQNDBQ-UHFFFAOYSA-N
XLogP3.52
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate?
The IUPAC name of [3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate (CID 723671) is [3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate.
What is the SMILES notation for [3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate?
The canonical SMILES for [3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate is CC(=O)c1c(OC(=O)c2ccccc2)ccnc1C(F)(F)F.
What is the InChIKey of [3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate?
The InChIKey is JHXVHRLUWQNDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3/c1-9(20)12-11(7-8-19-13(12)15(16,17)18)22-14(21)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of [3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate?
[3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate has a molecular weight of 309.24 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-2-(trifluoromethyl)-4-pyridinyl] benzoate is sourced from PubChem (CID 723671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).