5-bromo-1-butan-2-yl-3-fluoropyridin-2-one

C9H11BrFNO — CID 175557899

IUPAC5-bromo-1-butan-2-yl-3-fluoropyridin-2-one
SMILESCCC(C)n1cc(Br)cc(F)c1=O
InChIInChI=1S/C9H11BrFNO/c1-3-6(2)12-5-7(10)4-8(11)9(12)13/h4-6H,3H2,1-2H3
InChIKeyPPJWLNWAGKSNRH-UHFFFAOYSA-N
MW248.09 g/mol
LogP2.72
Rot. Bonds2

About 5-bromo-1-butan-2-yl-3-fluoropyridin-2-one

5-bromo-1-butan-2-yl-3-fluoropyridin-2-one (PubChem CID 175557899) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is 5-bromo-1-butan-2-yl-3-fluoropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-butan-2-yl-3-fluoropyridin-2-one
PubChem CID175557899
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC Name5-bromo-1-butan-2-yl-3-fluoropyridin-2-one
SMILESCCC(C)n1cc(Br)cc(F)c1=O
InChIInChI=1S/C9H11BrFNO/c1-3-6(2)12-5-7(10)4-8(11)9(12)13/h4-6H,3H2,1-2H3
InChIKeyPPJWLNWAGKSNRH-UHFFFAOYSA-N
XLogP2.72
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-butan-2-yl-3-fluoropyridin-2-one?
The IUPAC name of 5-bromo-1-butan-2-yl-3-fluoropyridin-2-one (CID 175557899) is 5-bromo-1-butan-2-yl-3-fluoropyridin-2-one.
What is the SMILES notation for 5-bromo-1-butan-2-yl-3-fluoropyridin-2-one?
The canonical SMILES for 5-bromo-1-butan-2-yl-3-fluoropyridin-2-one is CCC(C)n1cc(Br)cc(F)c1=O.
What is the InChIKey of 5-bromo-1-butan-2-yl-3-fluoropyridin-2-one?
The InChIKey is PPJWLNWAGKSNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-3-6(2)12-5-7(10)4-8(11)9(12)13/h4-6H,3H2,1-2H3.
What are the key properties of 5-bromo-1-butan-2-yl-3-fluoropyridin-2-one?
5-bromo-1-butan-2-yl-3-fluoropyridin-2-one has a molecular weight of 248.09 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butan-2-yl-3-fluoropyridin-2-one is sourced from PubChem (CID 175557899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).