5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one

C12H18FNO — CID 129252845

IUPAC5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one
SMILESCCCC(C)(CC)c1cc(F)c[nH]c1=O
InChIInChI=1S/C12H18FNO/c1-4-6-12(3,5-2)10-7-9(13)8-14-11(10)15/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyYQXTZTYVUYGJCG-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.98
Rot. Bonds4

About 5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one

5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one (PubChem CID 129252845) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one
PubChem CID129252845
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one
SMILESCCCC(C)(CC)c1cc(F)c[nH]c1=O
InChIInChI=1S/C12H18FNO/c1-4-6-12(3,5-2)10-7-9(13)8-14-11(10)15/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyYQXTZTYVUYGJCG-UHFFFAOYSA-N
XLogP2.98
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one?
The IUPAC name of 5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one (CID 129252845) is 5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one.
What is the SMILES notation for 5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one?
The canonical SMILES for 5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one is CCCC(C)(CC)c1cc(F)c[nH]c1=O.
What is the InChIKey of 5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one?
The InChIKey is YQXTZTYVUYGJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-4-6-12(3,5-2)10-7-9(13)8-14-11(10)15/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one?
5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one has a molecular weight of 211.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one is sourced from PubChem (CID 129252845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).