4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine

C13H15ClF3NO2S — CID 114682667

IUPAC4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine
SMILESCC1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCC1Cl
InChIInChI=1S/C13H15ClF3NO2S/c1-9-8-18(7-6-12(9)14)10-2-4-11(5-3-10)21(19,20)13(15,16)17/h2-5,9,12H,6-8H2,1H3
InChIKeyXLGFHAUIJKPDMM-UHFFFAOYSA-N
MW341.78 g/mol
LogP3.43
Rot. Bonds2

About 4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine

4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine (PubChem CID 114682667) has the molecular formula C13H15ClF3NO2S and a molecular weight of 341.78 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine.

Molecular Properties

Compound Name4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine
PubChem CID114682667
Molecular FormulaC13H15ClF3NO2S
Molecular Weight341.78 g/mol
Exact Mass341.05
IUPAC Name4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine
SMILESCC1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCC1Cl
InChIInChI=1S/C13H15ClF3NO2S/c1-9-8-18(7-6-12(9)14)10-2-4-11(5-3-10)21(19,20)13(15,16)17/h2-5,9,12H,6-8H2,1H3
InChIKeyXLGFHAUIJKPDMM-UHFFFAOYSA-N
XLogP3.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 53.43
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 4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine?
The IUPAC name of 4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine (CID 114682667) is 4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine.
What is the SMILES notation for 4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine?
The canonical SMILES for 4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine is CC1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCC1Cl.
What is the InChIKey of 4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine?
The InChIKey is XLGFHAUIJKPDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2S/c1-9-8-18(7-6-12(9)14)10-2-4-11(5-3-10)21(19,20)13(15,16)17/h2-5,9,12H,6-8H2,1H3.
What are the key properties of 4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine?
4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine has a molecular weight of 341.78 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperidine is sourced from PubChem (CID 114682667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).