5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one

C11H13BrF3NO2 — CID 159257138

IUPAC5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one
SMILESCOc1cc(=O)n(C(C(C)C)C(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO2/c1-6(2)10(11(13,14)15)16-5-7(12)8(18-3)4-9(16)17/h4-6,10H,1-3H3
InChIKeyUFYRBMYGUHJTQY-UHFFFAOYSA-N
MW328.13 g/mol
LogP3.38
Rot. Bonds3

About 5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one

5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one (PubChem CID 159257138) has the molecular formula C11H13BrF3NO2 and a molecular weight of 328.13 g/mol. Its IUPAC name is 5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one
PubChem CID159257138
Molecular FormulaC11H13BrF3NO2
Molecular Weight328.13 g/mol
Exact Mass327.01
IUPAC Name5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one
SMILESCOc1cc(=O)n(C(C(C)C)C(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO2/c1-6(2)10(11(13,14)15)16-5-7(12)8(18-3)4-9(16)17/h4-6,10H,1-3H3
InChIKeyUFYRBMYGUHJTQY-UHFFFAOYSA-N
XLogP3.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one?
The IUPAC name of 5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one (CID 159257138) is 5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one.
What is the SMILES notation for 5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one?
The canonical SMILES for 5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one is COc1cc(=O)n(C(C(C)C)C(F)(F)F)cc1Br.
What is the InChIKey of 5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one?
The InChIKey is UFYRBMYGUHJTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2/c1-6(2)10(11(13,14)15)16-5-7(12)8(18-3)4-9(16)17/h4-6,10H,1-3H3.
What are the key properties of 5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one?
5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one has a molecular weight of 328.13 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one is sourced from PubChem (CID 159257138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).