1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one

C12H8ClF3N2O — CID 81319277

IUPAC1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1cccc(Cl)n1
InChIInChI=1S/C12H8ClF3N2O/c13-10-5-1-3-8(17-10)7-18-9(12(14,15)16)4-2-6-11(18)19/h1-6H,7H2
InChIKeyMXQBZWQUPDUQKL-UHFFFAOYSA-N
MW288.66 g/mol
LogP2.96
Rot. Bonds2

About 1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one

1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81319277) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81319277
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1cccc(Cl)n1
InChIInChI=1S/C12H8ClF3N2O/c13-10-5-1-3-8(17-10)7-18-9(12(14,15)16)4-2-6-11(18)19/h1-6H,7H2
InChIKeyMXQBZWQUPDUQKL-UHFFFAOYSA-N
XLogP2.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one (CID 81319277) is 1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1Cc1cccc(Cl)n1.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is MXQBZWQUPDUQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c13-10-5-1-3-8(17-10)7-18-9(12(14,15)16)4-2-6-11(18)19/h1-6H,7H2.
What are the key properties of 1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 288.66 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81319277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).