1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one

C13H9BrF2INO — CID 106270643

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
SMILESCc1cc(=O)n(Cc2c(F)ccc(Br)c2F)cc1I
InChIInChI=1S/C13H9BrF2INO/c1-7-4-12(19)18(6-11(7)17)5-8-10(15)3-2-9(14)13(8)16/h2-4,6H,5H2,1H3
InChIKeyUHNHQZPQHNTYBD-UHFFFAOYSA-N
MW440.03 g/mol
LogP3.85
Rot. Bonds2

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one

1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one (PubChem CID 106270643) has the molecular formula C13H9BrF2INO and a molecular weight of 440.03 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
PubChem CID106270643
Molecular FormulaC13H9BrF2INO
Molecular Weight440.03 g/mol
Exact Mass438.89
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
SMILESCc1cc(=O)n(Cc2c(F)ccc(Br)c2F)cc1I
InChIInChI=1S/C13H9BrF2INO/c1-7-4-12(19)18(6-11(7)17)5-8-10(15)3-2-9(14)13(8)16/h2-4,6H,5H2,1H3
InChIKeyUHNHQZPQHNTYBD-UHFFFAOYSA-N
XLogP3.85
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.03
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 79785668
1-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 79784539
1-[(2,6-dichlorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 79784826
5-amino-1-[(2,6-difluorophenyl)methyl]-4-methylpyridin-2-one
CID 114930189
5-iodo-4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 79785574
3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one
CID 106269509
3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 106269515
2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 106269647
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one
CID 114166476
5-iodo-1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpyridin-2-one
CID 79785107
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 106269330
6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
CID 114166631

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one (CID 106270643) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one is Cc1cc(=O)n(Cc2c(F)ccc(Br)c2F)cc1I.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one?
The InChIKey is UHNHQZPQHNTYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2INO/c1-7-4-12(19)18(6-11(7)17)5-8-10(15)3-2-9(14)13(8)16/h2-4,6H,5H2,1H3.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one?
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one has a molecular weight of 440.03 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one is sourced from PubChem (CID 106270643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).