2-chloro-3-(difluoromethyl)-1H-pyridin-4-one

C6H4ClF2NO — CID 119000237

IUPAC2-chloro-3-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]c(Cl)c1C(F)F
InChIInChI=1S/C6H4ClF2NO/c7-5-4(6(8)9)3(11)1-2-10-5/h1-2,6H,(H,10,11)
InChIKeyXIYVXDDCAJUTSI-UHFFFAOYSA-N
MW179.55 g/mol
LogP1.97
Rot. Bonds1

About 2-chloro-3-(difluoromethyl)-1H-pyridin-4-one

2-chloro-3-(difluoromethyl)-1H-pyridin-4-one (PubChem CID 119000237) has the molecular formula C6H4ClF2NO and a molecular weight of 179.55 g/mol. Its IUPAC name is 2-chloro-3-(difluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-chloro-3-(difluoromethyl)-1H-pyridin-4-one
PubChem CID119000237
Molecular FormulaC6H4ClF2NO
Molecular Weight179.55 g/mol
Exact Mass178.99
IUPAC Name2-chloro-3-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]c(Cl)c1C(F)F
InChIInChI=1S/C6H4ClF2NO/c7-5-4(6(8)9)3(11)1-2-10-5/h1-2,6H,(H,10,11)
InChIKeyXIYVXDDCAJUTSI-UHFFFAOYSA-N
XLogP1.97
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.55
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-chloro-3-(difluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-chloro-3-(difluoromethyl)-1H-pyridin-4-one (CID 119000237) is 2-chloro-3-(difluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-chloro-3-(difluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-chloro-3-(difluoromethyl)-1H-pyridin-4-one is O=c1cc[nH]c(Cl)c1C(F)F.
What is the InChIKey of 2-chloro-3-(difluoromethyl)-1H-pyridin-4-one?
The InChIKey is XIYVXDDCAJUTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF2NO/c7-5-4(6(8)9)3(11)1-2-10-5/h1-2,6H,(H,10,11).
What are the key properties of 2-chloro-3-(difluoromethyl)-1H-pyridin-4-one?
2-chloro-3-(difluoromethyl)-1H-pyridin-4-one has a molecular weight of 179.55 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(difluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 119000237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).