1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one

C12H7Cl2F3N2O — CID 81318901

IUPAC1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C12H7Cl2F3N2O/c13-7-4-5-10(14)18-8(7)6-19-9(12(15,16)17)2-1-3-11(19)20/h1-5H,6H2
InChIKeyJJLXHAXJVPWREY-UHFFFAOYSA-N
MW323.10 g/mol
LogP3.62
Rot. Bonds2

About 1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one

1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81318901) has the molecular formula C12H7Cl2F3N2O and a molecular weight of 323.10 g/mol. Its IUPAC name is 1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81318901
Molecular FormulaC12H7Cl2F3N2O
Molecular Weight323.10 g/mol
Exact Mass321.99
IUPAC Name1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C12H7Cl2F3N2O/c13-7-4-5-10(14)18-8(7)6-19-9(12(15,16)17)2-1-3-11(19)20/h1-5H,6H2
InChIKeyJJLXHAXJVPWREY-UHFFFAOYSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.10
LogP ≤ 53.62
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-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one (CID 81318901) is 1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1Cc1nc(Cl)ccc1Cl.
What is the InChIKey of 1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is JJLXHAXJVPWREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O/c13-7-4-5-10(14)18-8(7)6-19-9(12(15,16)17)2-1-3-11(19)20/h1-5H,6H2.
What are the key properties of 1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 323.10 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,6-dichloro-2-pyridinyl)methyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81318901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).