3-tert-butyl-5-fluoro-1H-pyridin-2-one

C9H12FNO — CID 68910526

IUPAC3-tert-butyl-5-fluoro-1H-pyridin-2-one
SMILESCC(C)(C)c1cc(F)c[nH]c1=O
InChIInChI=1S/C9H12FNO/c1-9(2,3)7-4-6(10)5-11-8(7)12/h4-5H,1-3H3,(H,11,12)
InChIKeyMIMSZSUCSCTWMI-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.81
Rot. Bonds

About 3-tert-butyl-5-fluoro-1H-pyridin-2-one

3-tert-butyl-5-fluoro-1H-pyridin-2-one (PubChem CID 68910526) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is 3-tert-butyl-5-fluoro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-tert-butyl-5-fluoro-1H-pyridin-2-one
PubChem CID68910526
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name3-tert-butyl-5-fluoro-1H-pyridin-2-one
SMILESCC(C)(C)c1cc(F)c[nH]c1=O
InChIInChI=1S/C9H12FNO/c1-9(2,3)7-4-6(10)5-11-8(7)12/h4-5H,1-3H3,(H,11,12)
InChIKeyMIMSZSUCSCTWMI-UHFFFAOYSA-N
XLogP1.81
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-fluoro-1H-pyridin-2-one?
The IUPAC name of 3-tert-butyl-5-fluoro-1H-pyridin-2-one (CID 68910526) is 3-tert-butyl-5-fluoro-1H-pyridin-2-one.
What is the SMILES notation for 3-tert-butyl-5-fluoro-1H-pyridin-2-one?
The canonical SMILES for 3-tert-butyl-5-fluoro-1H-pyridin-2-one is CC(C)(C)c1cc(F)c[nH]c1=O.
What is the InChIKey of 3-tert-butyl-5-fluoro-1H-pyridin-2-one?
The InChIKey is MIMSZSUCSCTWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO/c1-9(2,3)7-4-6(10)5-11-8(7)12/h4-5H,1-3H3,(H,11,12).
What are the key properties of 3-tert-butyl-5-fluoro-1H-pyridin-2-one?
3-tert-butyl-5-fluoro-1H-pyridin-2-one has a molecular weight of 169.20 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-fluoro-1H-pyridin-2-one is sourced from PubChem (CID 68910526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).