3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine

C12H14BrF2NO2S — CID 80673180

IUPAC3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCCC(CBr)C1
InChIInChI=1S/C12H14BrF2NO2S/c13-7-9-2-1-5-16(8-9)19(17,18)10-3-4-11(14)12(15)6-10/h3-4,6,9H,1-2,5,7-8H2
InChIKeyFODZKVIYHPNIML-UHFFFAOYSA-N
MW354.22 g/mol
LogP2.76
Rot. Bonds3

About 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine

3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine (PubChem CID 80673180) has the molecular formula C12H14BrF2NO2S and a molecular weight of 354.22 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
PubChem CID80673180
Molecular FormulaC12H14BrF2NO2S
Molecular Weight354.22 g/mol
Exact Mass352.99
IUPAC Name3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCCC(CBr)C1
InChIInChI=1S/C12H14BrF2NO2S/c13-7-9-2-1-5-16(8-9)19(17,18)10-3-4-11(14)12(15)6-10/h3-4,6,9H,1-2,5,7-8H2
InChIKeyFODZKVIYHPNIML-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine with MolForge

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

Launch Full Analysis

Related Compounds

1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80676262
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329
3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine
CID 80674520
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354830
3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
CID 80675386
2-[1-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperidin-3-yl]ethanol
CID 107227335
[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 103828949
3-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonylpyridine
CID 45231607

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine?
The IUPAC name of 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine (CID 80673180) is 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine?
The canonical SMILES for 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine is O=S(=O)(c1ccc(F)c(F)c1)N1CCCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine?
The InChIKey is FODZKVIYHPNIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2S/c13-7-9-2-1-5-16(8-9)19(17,18)10-3-4-11(14)12(15)6-10/h3-4,6,9H,1-2,5,7-8H2.
What are the key properties of 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine?
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine has a molecular weight of 354.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 80673180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).