2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one

C13H12FNO3 — CID 130407896

IUPAC2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one
SMILESCN(Cc1cc(=O)c(O)co1)c1cccc(F)c1
InChIInChI=1S/C13H12FNO3/c1-15(10-4-2-3-9(14)5-10)7-11-6-12(16)13(17)8-18-11/h2-6,8,17H,7H2,1H3
InChIKeyNBANWDIOOBWCTI-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.12
Rot. Bonds3

About 2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one

2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one (PubChem CID 130407896) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one
PubChem CID130407896
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one
SMILESCN(Cc1cc(=O)c(O)co1)c1cccc(F)c1
InChIInChI=1S/C13H12FNO3/c1-15(10-4-2-3-9(14)5-10)7-11-6-12(16)13(17)8-18-11/h2-6,8,17H,7H2,1H3
InChIKeyNBANWDIOOBWCTI-UHFFFAOYSA-N
XLogP2.12
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxy-2-methyl-1-phenylpyridin-4-one
CID 89475995
2-[(4-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one
CID 130407819
2-[(3-chloro-N-methylanilino)methyl]-5-hydroxypyran-4-one
CID 130424162
Hydroxy methylphenylpyridinone
CID 10397916
N,N-diethyl-2-[(6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamide
CID 7178389
3-[2-[4-(3-Fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
CID 162673412
5-Hydroxy-2-(hydroxymethyl)-1-phenylpyridin-4(1H)-one
CID 12468238
3-Hydroxy-1-phenylpyridin-4-one
CID 69932581
5-hydroxy-2-[(N-methylanilino)methyl]pyran-4-one
CID 130407634
2-(Anilinomethyl)-5-hydroxypyran-4-one
CID 130407637
2-[(4-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one
CID 130407903
5-Hydroxy-2-methyl-1-(4-morpholin-4-ylphenyl)pyridin-4-one
CID 130408004

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one (CID 130407896) is 2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one is CN(Cc1cc(=O)c(O)co1)c1cccc(F)c1.
What is the InChIKey of 2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one?
The InChIKey is NBANWDIOOBWCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-15(10-4-2-3-9(14)5-10)7-11-6-12(16)13(17)8-18-11/h2-6,8,17H,7H2,1H3.
What are the key properties of 2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one?
2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one has a molecular weight of 249.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-N-methylanilino)methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 130407896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).