5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane

C8H8BrF3INO — CID 67187404

IUPAC5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane
SMILESCI.Cn1cc(Br)cc(C(F)(F)F)c1=O
InChIInChI=1S/C7H5BrF3NO.CH3I/c1-12-3-4(8)2-5(6(12)13)7(9,10)11;1-2/h2-3H,1H3;1H3
InChIKeyYPIVLGOFDDDLKF-UHFFFAOYSA-N
MW397.96 g/mol
LogP3.22
Rot. Bonds

About 5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane

5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane (PubChem CID 67187404) has the molecular formula C8H8BrF3INO and a molecular weight of 397.96 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane
PubChem CID67187404
Molecular FormulaC8H8BrF3INO
Molecular Weight397.96 g/mol
Exact Mass396.88
IUPAC Name5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane
SMILESCI.Cn1cc(Br)cc(C(F)(F)F)c1=O
InChIInChI=1S/C7H5BrF3NO.CH3I/c1-12-3-4(8)2-5(6(12)13)7(9,10)11;1-2/h2-3H,1H3;1H3
InChIKeyYPIVLGOFDDDLKF-UHFFFAOYSA-N
XLogP3.22
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.96
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane?
The IUPAC name of 5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane (CID 67187404) is 5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane.
What is the SMILES notation for 5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane?
The canonical SMILES for 5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane is CI.Cn1cc(Br)cc(C(F)(F)F)c1=O.
What is the InChIKey of 5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane?
The InChIKey is YPIVLGOFDDDLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO.CH3I/c1-12-3-4(8)2-5(6(12)13)7(9,10)11;1-2/h2-3H,1H3;1H3.
What are the key properties of 5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane?
5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane has a molecular weight of 397.96 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(trifluoromethyl)pyridin-2-one;iodomethane is sourced from PubChem (CID 67187404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).