4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride

C12H15ClF3NO2S — CID 2782725

IUPAC4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride
SMILESCl.O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCNCC1
InChIInChI=1S/C12H14F3NO2S.ClH/c13-12(14,15)9-2-1-3-11(8-9)19(17,18)10-4-6-16-7-5-10;/h1-3,8,10,16H,4-7H2;1H
InChIKeyIVFPOQYLPREKGF-UHFFFAOYSA-N
MW329.77 g/mol
LogP2.65
Rot. Bonds2

About 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride

4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride (PubChem CID 2782725) has the molecular formula C12H15ClF3NO2S and a molecular weight of 329.77 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride
PubChem CID2782725
Molecular FormulaC12H15ClF3NO2S
Molecular Weight329.77 g/mol
Exact Mass329.05
IUPAC Name4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride
SMILESCl.O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCNCC1
InChIInChI=1S/C12H14F3NO2S.ClH/c13-12(14,15)9-2-1-3-11(8-9)19(17,18)10-4-6-16-7-5-10;/h1-3,8,10,16H,4-7H2;1H
InChIKeyIVFPOQYLPREKGF-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride (CID 2782725) is 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride is Cl.O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCNCC1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride?
The InChIKey is IVFPOQYLPREKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S.ClH/c13-12(14,15)9-2-1-3-11(8-9)19(17,18)10-4-6-16-7-5-10;/h1-3,8,10,16H,4-7H2;1H.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride?
4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride has a molecular weight of 329.77 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine;hydrochloride is sourced from PubChem (CID 2782725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).