3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one

C8H7F3INO — CID 146565426

IUPAC3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one
SMILESCc1c(C(F)(F)F)cn(C)c(=O)c1I
InChIInChI=1S/C8H7F3INO/c1-4-5(8(9,10)11)3-13(2)7(14)6(4)12/h3H,1-2H3
InChIKeyPKSYDIJSAJSILJ-UHFFFAOYSA-N
MW317.05 g/mol
LogP2.32
Rot. Bonds

About 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one

3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 146565426) has the molecular formula C8H7F3INO and a molecular weight of 317.05 g/mol. Its IUPAC name is 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one
PubChem CID146565426
Molecular FormulaC8H7F3INO
Molecular Weight317.05 g/mol
Exact Mass316.95
IUPAC Name3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one
SMILESCc1c(C(F)(F)F)cn(C)c(=O)c1I
InChIInChI=1S/C8H7F3INO/c1-4-5(8(9,10)11)3-13(2)7(14)6(4)12/h3H,1-2H3
InChIKeyPKSYDIJSAJSILJ-UHFFFAOYSA-N
XLogP2.32
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.05
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one (CID 146565426) is 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one is Cc1c(C(F)(F)F)cn(C)c(=O)c1I.
What is the InChIKey of 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is PKSYDIJSAJSILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3INO/c1-4-5(8(9,10)11)3-13(2)7(14)6(4)12/h3H,1-2H3.
What are the key properties of 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one?
3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 317.05 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1,4-dimethyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 146565426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).