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

C13H4Cl2F7NO — CID 88670929

IUPAC3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(F)(F)F)c(-c2c(F)cc(C(F)(F)F)cc2Cl)c1Cl
InChIInChI=1S/C13H4Cl2F7NO/c14-6-1-4(12(17,18)19)2-7(16)9(6)8-5(13(20,21)22)3-23-11(24)10(8)15/h1-3H,(H,23,24)
InChIKeyYCOYVWYMENTABM-UHFFFAOYSA-N
MW394.07 g/mol
LogP5.53
Rot. Bonds1

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

3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 88670929) has the molecular formula C13H4Cl2F7NO and a molecular weight of 394.07 g/mol. Its IUPAC name is 3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID88670929
Molecular FormulaC13H4Cl2F7NO
Molecular Weight394.07 g/mol
Exact Mass392.96
IUPAC Name3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C(F)(F)F)c(-c2c(F)cc(C(F)(F)F)cc2Cl)c1Cl
InChIInChI=1S/C13H4Cl2F7NO/c14-6-1-4(12(17,18)19)2-7(16)9(6)8-5(13(20,21)22)3-23-11(24)10(8)15/h1-3H,(H,23,24)
InChIKeyYCOYVWYMENTABM-UHFFFAOYSA-N
XLogP5.53
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.07
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one (CID 88670929) is 3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]cc(C(F)(F)F)c(-c2c(F)cc(C(F)(F)F)cc2Cl)c1Cl.
What is the InChIKey of 3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is YCOYVWYMENTABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl2F7NO/c14-6-1-4(12(17,18)19)2-7(16)9(6)8-5(13(20,21)22)3-23-11(24)10(8)15/h1-3H,(H,23,24).
What are the key properties of 3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one?
3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 394.07 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 88670929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).