3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one

C14H12BrFO3 — CID 54732865

IUPAC3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(C)c(-c2c(O)c(F)c(C)oc2=O)c(Br)c1
InChIInChI=1S/C14H12BrFO3/c1-6-4-7(2)10(9(15)5-6)11-13(17)12(16)8(3)19-14(11)18/h4-5,17H,1-3H3
InChIKeyHNXCYDFSLDLTRM-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.84
Rot. Bonds1

About 3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one

3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one (PubChem CID 54732865) has the molecular formula C14H12BrFO3 and a molecular weight of 327.15 g/mol. Its IUPAC name is 3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one
PubChem CID54732865
Molecular FormulaC14H12BrFO3
Molecular Weight327.15 g/mol
Exact Mass326.00
IUPAC Name3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(C)c(-c2c(O)c(F)c(C)oc2=O)c(Br)c1
InChIInChI=1S/C14H12BrFO3/c1-6-4-7(2)10(9(15)5-6)11-13(17)12(16)8(3)19-14(11)18/h4-5,17H,1-3H3
InChIKeyHNXCYDFSLDLTRM-UHFFFAOYSA-N
XLogP3.84
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one (CID 54732865) is 3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one is Cc1cc(C)c(-c2c(O)c(F)c(C)oc2=O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one?
The InChIKey is HNXCYDFSLDLTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFO3/c1-6-4-7(2)10(9(15)5-6)11-13(17)12(16)8(3)19-14(11)18/h4-5,17H,1-3H3.
What are the key properties of 3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one?
3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one has a molecular weight of 327.15 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,6-dimethylphenyl)-5-fluoro-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54732865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).