2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine

C13H16ClF2NO2S — CID 63392122

IUPAC2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine
SMILESO=S(=O)(c1ccc(N2CCCCC2CCl)cc1)C(F)F
InChIInChI=1S/C13H16ClF2NO2S/c14-9-11-3-1-2-8-17(11)10-4-6-12(7-5-10)20(18,19)13(15)16/h4-7,11,13H,1-3,8-9H2
InChIKeyWHWMBAPXNJBEET-UHFFFAOYSA-N
MW323.79 g/mol
LogP3.28
Rot. Bonds4

About 2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine

2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine (PubChem CID 63392122) has the molecular formula C13H16ClF2NO2S and a molecular weight of 323.79 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine
PubChem CID63392122
Molecular FormulaC13H16ClF2NO2S
Molecular Weight323.79 g/mol
Exact Mass323.06
IUPAC Name2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine
SMILESO=S(=O)(c1ccc(N2CCCCC2CCl)cc1)C(F)F
InChIInChI=1S/C13H16ClF2NO2S/c14-9-11-3-1-2-8-17(11)10-4-6-12(7-5-10)20(18,19)13(15)16/h4-7,11,13H,1-3,8-9H2
InChIKeyWHWMBAPXNJBEET-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine?
The IUPAC name of 2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine (CID 63392122) is 2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine.
What is the SMILES notation for 2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine?
The canonical SMILES for 2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine is O=S(=O)(c1ccc(N2CCCCC2CCl)cc1)C(F)F.
What is the InChIKey of 2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine?
The InChIKey is WHWMBAPXNJBEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S/c14-9-11-3-1-2-8-17(11)10-4-6-12(7-5-10)20(18,19)13(15)16/h4-7,11,13H,1-3,8-9H2.
What are the key properties of 2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine?
2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine has a molecular weight of 323.79 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[4-(difluoromethylsulfonyl)phenyl]piperidine is sourced from PubChem (CID 63392122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).