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

C7H5ClF2INO — CID 118810200

IUPAC2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one
SMILESO=c1c(C(F)F)c[nH]c(CCl)c1I
InChIInChI=1S/C7H5ClF2INO/c8-1-4-5(11)6(13)3(2-12-4)7(9)10/h2,7H,1H2,(H,12,13)
InChIKeyYHVWPZUOTRSLRY-UHFFFAOYSA-N
MW319.48 g/mol
LogP2.66
Rot. Bonds2

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

2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one (PubChem CID 118810200) has the molecular formula C7H5ClF2INO and a molecular weight of 319.48 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one
PubChem CID118810200
Molecular FormulaC7H5ClF2INO
Molecular Weight319.48 g/mol
Exact Mass318.91
IUPAC Name2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one
SMILESO=c1c(C(F)F)c[nH]c(CCl)c1I
InChIInChI=1S/C7H5ClF2INO/c8-1-4-5(11)6(13)3(2-12-4)7(9)10/h2,7H,1H2,(H,12,13)
InChIKeyYHVWPZUOTRSLRY-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one (CID 118810200) is 2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one is O=c1c(C(F)F)c[nH]c(CCl)c1I.
What is the InChIKey of 2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one?
The InChIKey is YHVWPZUOTRSLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF2INO/c8-1-4-5(11)6(13)3(2-12-4)7(9)10/h2,7H,1H2,(H,12,13).
What are the key properties of 2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one?
2-(chloromethyl)-5-(difluoromethyl)-3-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 2-(chloromethyl)-5-(difluoromethyl)-3-iodo-1H-pyridin-4-one is sourced from PubChem (CID 118810200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).