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

C13H4BrClF7NO — CID 88670345

IUPAC5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(Br)c(C(F)(F)F)c1-c1c(F)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H4BrClF7NO/c14-5-3-23-11(24)9(10(5)13(20,21)22)8-6(15)1-4(2-7(8)16)12(17,18)19/h1-3H,(H,23,24)
InChIKeyBDKWYBDWJDEIEL-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.63
Rot. Bonds1

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

5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 88670345) has the molecular formula C13H4BrClF7NO and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID88670345
Molecular FormulaC13H4BrClF7NO
Molecular Weight438.52 g/mol
Exact Mass436.91
IUPAC Name5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(Br)c(C(F)(F)F)c1-c1c(F)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H4BrClF7NO/c14-5-3-23-11(24)9(10(5)13(20,21)22)8-6(15)1-4(2-7(8)16)12(17,18)19/h1-3H,(H,23,24)
InChIKeyBDKWYBDWJDEIEL-UHFFFAOYSA-N
XLogP5.63
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one (CID 88670345) is 5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]cc(Br)c(C(F)(F)F)c1-c1c(F)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is BDKWYBDWJDEIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrClF7NO/c14-5-3-23-11(24)9(10(5)13(20,21)22)8-6(15)1-4(2-7(8)16)12(17,18)19/h1-3H,(H,23,24).
What are the key properties of 5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one?
5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 438.52 g/mol, XLogP of 5.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 88670345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).