5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one

C7H4ClF3INO2 — CID 130111278

IUPAC5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1c(CCl)c[nH]c(OC(F)(F)F)c1I
InChIInChI=1S/C7H4ClF3INO2/c8-1-3-2-13-6(4(12)5(3)14)15-7(9,10)11/h2H,1H2,(H,13,14)
InChIKeyIVCOTJBWGYMVPP-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.62
Rot. Bonds2

About 5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one

5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 130111278) has the molecular formula C7H4ClF3INO2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID130111278
Molecular FormulaC7H4ClF3INO2
Molecular Weight353.47 g/mol
Exact Mass352.89
IUPAC Name5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1c(CCl)c[nH]c(OC(F)(F)F)c1I
InChIInChI=1S/C7H4ClF3INO2/c8-1-3-2-13-6(4(12)5(3)14)15-7(9,10)11/h2H,1H2,(H,13,14)
InChIKeyIVCOTJBWGYMVPP-UHFFFAOYSA-N
XLogP2.62
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
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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Related Compounds

methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134659695
methyl 5-(chloromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134660680
5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 134665484
3-(hydroxymethyl)-5-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 118816283
5-(fluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134677290
3-amino-5-fluoro-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 130909704
3-iodo-2-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 130111102
2-[5-(chloromethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
CID 134666130
ethyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134680292
5-(fluoromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134679059
methyl 4-(chloromethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134666654
5-(fluoromethyl)-3-iodo-6-(trifluoromethoxy)-1H-pyridin-2-one
CID 134665423

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one (CID 130111278) is 5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one is O=c1c(CCl)c[nH]c(OC(F)(F)F)c1I.
What is the InChIKey of 5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is IVCOTJBWGYMVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3INO2/c8-1-3-2-13-6(4(12)5(3)14)15-7(9,10)11/h2H,1H2,(H,13,14).
What are the key properties of 5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one?
5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 353.47 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 130111278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).