3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one

C9H15FINO3S — CID 138642930

IUPAC3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one
SMILESCS(=O)(=O)C(F)(I)CC(=O)N1CCCCC1
InChIInChI=1S/C9H15FINO3S/c1-16(14,15)9(10,11)7-8(13)12-5-3-2-4-6-12/h2-7H2,1H3
InChIKeyNITWJOPUOQRYRS-UHFFFAOYSA-N
MW363.19 g/mol
LogP1.49
Rot. Bonds3

About 3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one

3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one (PubChem CID 138642930) has the molecular formula C9H15FINO3S and a molecular weight of 363.19 g/mol. Its IUPAC name is 3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one
PubChem CID138642930
Molecular FormulaC9H15FINO3S
Molecular Weight363.19 g/mol
Exact Mass362.98
IUPAC Name3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one
SMILESCS(=O)(=O)C(F)(I)CC(=O)N1CCCCC1
InChIInChI=1S/C9H15FINO3S/c1-16(14,15)9(10,11)7-8(13)12-5-3-2-4-6-12/h2-7H2,1H3
InChIKeyNITWJOPUOQRYRS-UHFFFAOYSA-N
XLogP1.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-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-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one (CID 138642930) is 3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one is CS(=O)(=O)C(F)(I)CC(=O)N1CCCCC1.
What is the InChIKey of 3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one?
The InChIKey is NITWJOPUOQRYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FINO3S/c1-16(14,15)9(10,11)7-8(13)12-5-3-2-4-6-12/h2-7H2,1H3.
What are the key properties of 3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one?
3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one has a molecular weight of 363.19 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-iodo-3-methylsulfonyl-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 138642930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).