3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

C15H11ClF3NO2 — CID 20548486

IUPAC3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCn1cc(C(=O)CCl)c(=O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H11ClF3NO2/c1-20-7-11(14(22)12(8-20)13(21)6-16)9-3-2-4-10(5-9)15(17,18)19/h2-5,7-8H,6H2,1H3
InChIKeyUAHUUXCWBUNMQP-UHFFFAOYSA-N
MW329.71 g/mol
LogP3.49
Rot. Bonds3

About 3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 20548486) has the molecular formula C15H11ClF3NO2 and a molecular weight of 329.71 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID20548486
Molecular FormulaC15H11ClF3NO2
Molecular Weight329.71 g/mol
Exact Mass329.04
IUPAC Name3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCn1cc(C(=O)CCl)c(=O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H11ClF3NO2/c1-20-7-11(14(22)12(8-20)13(21)6-16)9-3-2-4-10(5-9)15(17,18)19/h2-5,7-8H,6H2,1H3
InChIKeyUAHUUXCWBUNMQP-UHFFFAOYSA-N
XLogP3.49
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 53.49
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-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (CID 20548486) is 3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is Cn1cc(C(=O)CCl)c(=O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is UAHUUXCWBUNMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2/c1-20-7-11(14(22)12(8-20)13(21)6-16)9-3-2-4-10(5-9)15(17,18)19/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 329.71 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 20548486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).