3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

C16H12Cl2F3NO2 — CID 20548510

IUPAC3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCCn1cc(C(=O)C(Cl)Cl)c(=O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H12Cl2F3NO2/c1-2-22-7-11(13(23)12(8-22)14(24)15(17)18)9-4-3-5-10(6-9)16(19,20)21/h3-8,15H,2H2,1H3
InChIKeyVHPZLJGPISFDPW-UHFFFAOYSA-N
MW378.18 g/mol
LogP4.54
Rot. Bonds4

About 3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 20548510) has the molecular formula C16H12Cl2F3NO2 and a molecular weight of 378.18 g/mol. Its IUPAC name is 3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID20548510
Molecular FormulaC16H12Cl2F3NO2
Molecular Weight378.18 g/mol
Exact Mass377.02
IUPAC Name3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCCn1cc(C(=O)C(Cl)Cl)c(=O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H12Cl2F3NO2/c1-2-22-7-11(13(23)12(8-22)14(24)15(17)18)9-4-3-5-10(6-9)16(19,20)21/h3-8,15H,2H2,1H3
InChIKeyVHPZLJGPISFDPW-UHFFFAOYSA-N
XLogP4.54
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (CID 20548510) is 3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is CCn1cc(C(=O)C(Cl)Cl)c(=O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is VHPZLJGPISFDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3NO2/c1-2-22-7-11(13(23)12(8-22)14(24)15(17)18)9-4-3-5-10(6-9)16(19,20)21/h3-8,15H,2H2,1H3.
What are the key properties of 3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 378.18 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloroacetyl)-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 20548510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).