1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one

C19H25F2NO3 — CID 176996572

IUPAC1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one
SMILESCO.Cc1cc(=O)cc(C2CCC(C)O2)[nH]1.Cc1cccc(F)c1F
InChIInChI=1S/C11H15NO2.C7H6F2.CH4O/c1-7-5-9(13)6-10(12-7)11-4-3-8(2)14-11;1-5-3-2-4-6(8)7(5)9;1-2/h5-6,8,11H,3-4H2,1-2H3,(H,12,13);2-4H,1H3;2H,1H3
InChIKeyVXKSRUPFJDMTEI-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.81
Rot. Bonds1

About 1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one

1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one (PubChem CID 176996572) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is 1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one
PubChem CID176996572
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Name1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one
SMILESCO.Cc1cc(=O)cc(C2CCC(C)O2)[nH]1.Cc1cccc(F)c1F
InChIInChI=1S/C11H15NO2.C7H6F2.CH4O/c1-7-5-9(13)6-10(12-7)11-4-3-8(2)14-11;1-5-3-2-4-6(8)7(5)9;1-2/h5-6,8,11H,3-4H2,1-2H3,(H,12,13);2-4H,1H3;2H,1H3
InChIKeyVXKSRUPFJDMTEI-UHFFFAOYSA-N
XLogP3.81
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one?
The IUPAC name of 1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one (CID 176996572) is 1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one.
What is the SMILES notation for 1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one?
The canonical SMILES for 1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one is CO.Cc1cc(=O)cc(C2CCC(C)O2)[nH]1.Cc1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one?
The InChIKey is VXKSRUPFJDMTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C7H6F2.CH4O/c1-7-5-9(13)6-10(12-7)11-4-3-8(2)14-11;1-5-3-2-4-6(8)7(5)9;1-2/h5-6,8,11H,3-4H2,1-2H3,(H,12,13);2-4H,1H3;2H,1H3.
What are the key properties of 1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one?
1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one has a molecular weight of 353.41 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methylbenzene;methanol;2-methyl-6-(5-methyloxolan-2-yl)-1H-pyridin-4-one is sourced from PubChem (CID 176996572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).