3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one

C16H16BrF2NO3 — CID 158395133

IUPAC3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one
SMILESCOCOc1ccc(-c2ccc(Br)c(=O)n2CC(F)F)c(C)c1
InChIInChI=1S/C16H16BrF2NO3/c1-10-7-11(23-9-22-2)3-4-12(10)14-6-5-13(17)16(21)20(14)8-15(18)19/h3-7,15H,8-9H2,1-2H3
InChIKeyQTEVXQPLEKFQRZ-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.83
Rot. Bonds6

About 3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one

3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one (PubChem CID 158395133) has the molecular formula C16H16BrF2NO3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one
PubChem CID158395133
Molecular FormulaC16H16BrF2NO3
Molecular Weight388.21 g/mol
Exact Mass387.03
IUPAC Name3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one
SMILESCOCOc1ccc(-c2ccc(Br)c(=O)n2CC(F)F)c(C)c1
InChIInChI=1S/C16H16BrF2NO3/c1-10-7-11(23-9-22-2)3-4-12(10)14-6-5-13(17)16(21)20(14)8-15(18)19/h3-7,15H,8-9H2,1-2H3
InChIKeyQTEVXQPLEKFQRZ-UHFFFAOYSA-N
XLogP3.83
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]-3-methylpyridin-2-one
CID 161221111
3-bromo-6-(2-bromo-4-ethoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 158124370
3-bromo-6-[2-bromo-4-(methylsulfanylmethoxy)phenyl]-1-(2,2-difluoroethyl)pyridin-2-one
CID 158796658
3-chloro-1-(2,2-difluoroethyl)-6-[4-(2-methoxyethoxy)-2-methylphenyl]pyridin-2-one
CID 160891004
3-bromo-1-ethyl-6-[4-(2-methoxyethoxy)-2-methylphenyl]pyridin-2-one
CID 160746316
3-bromo-6-(2-bromo-4-but-2-ynoxyphenyl)-1-(2,2-difluoroethyl)pyridin-2-one
CID 148869739
6-(2-bromo-4-methoxyphenyl)-1-(2,2-difluoroethyl)-3-iodopyridin-2-one
CID 159368712
3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]-3,4-dihydropyridin-2-one
CID 153450917
3-bromo-6-[4-(2-methoxyethoxy)-2-methylphenyl]-1-methylpyridin-2-one
CID 157332522
3-iodo-6-[4-(methoxymethoxy)-2-methylphenyl]-1-methylpyridin-2-one
CID 159322458
3-chloro-6-[4-(methoxymethoxy)-2-methylphenyl]-1-methylpyridin-2-one
CID 159666606
3-bromo-6-[2,6-difluoro-4-(methoxymethoxy)phenyl]-1-ethylpyridin-2-one
CID 148744943

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one (CID 158395133) is 3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one is COCOc1ccc(-c2ccc(Br)c(=O)n2CC(F)F)c(C)c1.
What is the InChIKey of 3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one?
The InChIKey is QTEVXQPLEKFQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO3/c1-10-7-11(23-9-22-2)3-4-12(10)14-6-5-13(17)16(21)20(14)8-15(18)19/h3-7,15H,8-9H2,1-2H3.
What are the key properties of 3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one?
3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one has a molecular weight of 388.21 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2-difluoroethyl)-6-[4-(methoxymethoxy)-2-methylphenyl]pyridin-2-one is sourced from PubChem (CID 158395133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).