3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one

C6H2Cl2F3NO — CID 13491776

IUPAC3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(Cl)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C6H2Cl2F3NO/c7-3-1-2(6(9,10)11)4(8)12-5(3)13/h1H,(H,12,13)
InChIKeyUEDZNRIXBYVBKI-UHFFFAOYSA-N
MW231.99 g/mol
LogP2.70
Rot. Bonds

About 3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one

3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 13491776) has the molecular formula C6H2Cl2F3NO and a molecular weight of 231.99 g/mol. Its IUPAC name is 3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID13491776
Molecular FormulaC6H2Cl2F3NO
Molecular Weight231.99 g/mol
Exact Mass230.95
IUPAC Name3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(Cl)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C6H2Cl2F3NO/c7-3-1-2(6(9,10)11)4(8)12-5(3)13/h1H,(H,12,13)
InChIKeyUEDZNRIXBYVBKI-UHFFFAOYSA-N
XLogP2.70
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.99
LogP ≤ 52.70
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 3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one (CID 13491776) is 3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]c(Cl)c(C(F)(F)F)cc1Cl.
What is the InChIKey of 3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is UEDZNRIXBYVBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2F3NO/c7-3-1-2(6(9,10)11)4(8)12-5(3)13/h1H,(H,12,13).
What are the key properties of 3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one?
3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 231.99 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 13491776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).