3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one

C7H5ClF2INO — CID 130082711

IUPAC3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one
SMILESO=c1cc(C(F)F)[nH]c(I)c1CCl
InChIInChI=1S/C7H5ClF2INO/c8-2-3-5(13)1-4(6(9)10)12-7(3)11/h1,6H,2H2,(H,12,13)
InChIKeyXJOCTSARQXJCMH-UHFFFAOYSA-N
MW319.48 g/mol
LogP2.66
Rot. Bonds2

About 3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one

3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one (PubChem CID 130082711) has the molecular formula C7H5ClF2INO and a molecular weight of 319.48 g/mol. Its IUPAC name is 3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one
PubChem CID130082711
Molecular FormulaC7H5ClF2INO
Molecular Weight319.48 g/mol
Exact Mass318.91
IUPAC Name3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one
SMILESO=c1cc(C(F)F)[nH]c(I)c1CCl
InChIInChI=1S/C7H5ClF2INO/c8-2-3-5(13)1-4(6(9)10)12-7(3)11/h1,6H,2H2,(H,12,13)
InChIKeyXJOCTSARQXJCMH-UHFFFAOYSA-N
XLogP2.66
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one?
The IUPAC name of 3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one (CID 130082711) is 3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one.
What is the SMILES notation for 3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one?
The canonical SMILES for 3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one is O=c1cc(C(F)F)[nH]c(I)c1CCl.
What is the InChIKey of 3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one?
The InChIKey is XJOCTSARQXJCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF2INO/c8-2-3-5(13)1-4(6(9)10)12-7(3)11/h1,6H,2H2,(H,12,13).
What are the key properties of 3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one?
3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one has a molecular weight of 319.48 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-(difluoromethyl)-2-iodo-1H-pyridin-4-one is sourced from PubChem (CID 130082711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).