5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one

C12H7BrClF3N2O2 — CID 2767135

IUPAC5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]cc(Br)c(=O)c1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7BrClF3N2O2/c1-5-10(9(20)7(13)4-18-5)21-11-8(14)2-6(3-19-11)12(15,16)17/h2-4H,1H3,(H,18,20)
InChIKeyBYRCLPLWJDQQTH-UHFFFAOYSA-N
MW383.55 g/mol
LogP4.31
Rot. Bonds2

About 5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one

5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one (PubChem CID 2767135) has the molecular formula C12H7BrClF3N2O2 and a molecular weight of 383.55 g/mol. Its IUPAC name is 5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one
PubChem CID2767135
Molecular FormulaC12H7BrClF3N2O2
Molecular Weight383.55 g/mol
Exact Mass381.93
IUPAC Name5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]cc(Br)c(=O)c1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7BrClF3N2O2/c1-5-10(9(20)7(13)4-18-5)21-11-8(14)2-6(3-19-11)12(15,16)17/h2-4H,1H3,(H,18,20)
InChIKeyBYRCLPLWJDQQTH-UHFFFAOYSA-N
XLogP4.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one (CID 2767135) is 5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one is Cc1[nH]cc(Br)c(=O)c1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one?
The InChIKey is BYRCLPLWJDQQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF3N2O2/c1-5-10(9(20)7(13)4-18-5)21-11-8(14)2-6(3-19-11)12(15,16)17/h2-4H,1H3,(H,18,20).
What are the key properties of 5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one?
5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one has a molecular weight of 383.55 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 2767135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).