3-butan-2-yl-5-fluoro-1H-pyridin-4-one

C9H12FNO — CID 137390684

IUPAC3-butan-2-yl-5-fluoro-1H-pyridin-4-one
SMILESCCC(C)c1c[nH]cc(F)c1=O
InChIInChI=1S/C9H12FNO/c1-3-6(2)7-4-11-5-8(10)9(7)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyHTNMOCNEXNOEML-UHFFFAOYSA-N
MW169.20 g/mol
LogP2.03
Rot. Bonds2

About 3-butan-2-yl-5-fluoro-1H-pyridin-4-one

3-butan-2-yl-5-fluoro-1H-pyridin-4-one (PubChem CID 137390684) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is 3-butan-2-yl-5-fluoro-1H-pyridin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-5-fluoro-1H-pyridin-4-one
PubChem CID137390684
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name3-butan-2-yl-5-fluoro-1H-pyridin-4-one
SMILESCCC(C)c1c[nH]cc(F)c1=O
InChIInChI=1S/C9H12FNO/c1-3-6(2)7-4-11-5-8(10)9(7)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyHTNMOCNEXNOEML-UHFFFAOYSA-N
XLogP2.03
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-fluoro-1H-pyridin-4-one?
The IUPAC name of 3-butan-2-yl-5-fluoro-1H-pyridin-4-one (CID 137390684) is 3-butan-2-yl-5-fluoro-1H-pyridin-4-one.
What is the SMILES notation for 3-butan-2-yl-5-fluoro-1H-pyridin-4-one?
The canonical SMILES for 3-butan-2-yl-5-fluoro-1H-pyridin-4-one is CCC(C)c1c[nH]cc(F)c1=O.
What is the InChIKey of 3-butan-2-yl-5-fluoro-1H-pyridin-4-one?
The InChIKey is HTNMOCNEXNOEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO/c1-3-6(2)7-4-11-5-8(10)9(7)12/h4-6H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-butan-2-yl-5-fluoro-1H-pyridin-4-one?
3-butan-2-yl-5-fluoro-1H-pyridin-4-one has a molecular weight of 169.20 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-fluoro-1H-pyridin-4-one is sourced from PubChem (CID 137390684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).