3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one

C13H3Cl4F6NO — CID 88670439

IUPAC3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c(C(F)(F)F)c1Cl
InChIInChI=1S/C13H3Cl4F6NO/c14-4-1-3(12(18,19)20)2-5(15)6(4)10-8(16)7(13(21,22)23)9(17)11(25)24-10/h1-2H,(H,24,25)
InChIKeyKCQMROTYQNKVGH-UHFFFAOYSA-N
MW444.97 g/mol
LogP6.69
Rot. Bonds1

About 3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one

3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 88670439) has the molecular formula C13H3Cl4F6NO and a molecular weight of 444.97 g/mol. Its IUPAC name is 3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID88670439
Molecular FormulaC13H3Cl4F6NO
Molecular Weight444.97 g/mol
Exact Mass442.89
IUPAC Name3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c(C(F)(F)F)c1Cl
InChIInChI=1S/C13H3Cl4F6NO/c14-4-1-3(12(18,19)20)2-5(15)6(4)10-8(16)7(13(21,22)23)9(17)11(25)24-10/h1-2H,(H,24,25)
InChIKeyKCQMROTYQNKVGH-UHFFFAOYSA-N
XLogP6.69
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one (CID 88670439) is 3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c(C(F)(F)F)c1Cl.
What is the InChIKey of 3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is KCQMROTYQNKVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3Cl4F6NO/c14-4-1-3(12(18,19)20)2-5(15)6(4)10-8(16)7(13(21,22)23)9(17)11(25)24-10/h1-2H,(H,24,25).
What are the key properties of 3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 444.97 g/mol, XLogP of 6.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-6-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 88670439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).