2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one

C7H5F3INO2 — CID 118838766

IUPAC2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCc1cc(=O)c(OC(F)(F)F)c(I)[nH]1
InChIInChI=1S/C7H5F3INO2/c1-3-2-4(13)5(6(11)12-3)14-7(8,9)10/h2H,1H3,(H,12,13)
InChIKeyNHCFCSJEVOZXME-UHFFFAOYSA-N
MW319.02 g/mol
LogP2.19
Rot. Bonds1

About 2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one

2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 118838766) has the molecular formula C7H5F3INO2 and a molecular weight of 319.02 g/mol. Its IUPAC name is 2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID118838766
Molecular FormulaC7H5F3INO2
Molecular Weight319.02 g/mol
Exact Mass318.93
IUPAC Name2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESCc1cc(=O)c(OC(F)(F)F)c(I)[nH]1
InChIInChI=1S/C7H5F3INO2/c1-3-2-4(13)5(6(11)12-3)14-7(8,9)10/h2H,1H3,(H,12,13)
InChIKeyNHCFCSJEVOZXME-UHFFFAOYSA-N
XLogP2.19
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.02
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 118838766) is 2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one is Cc1cc(=O)c(OC(F)(F)F)c(I)[nH]1.
What is the InChIKey of 2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is NHCFCSJEVOZXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3INO2/c1-3-2-4(13)5(6(11)12-3)14-7(8,9)10/h2H,1H3,(H,12,13).
What are the key properties of 2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one?
2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 319.02 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 118838766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).