1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine

C13H16F3NO2S — CID 2738341

IUPAC1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)12-6-4-5-11(9-12)10-20(18,19)17-7-2-1-3-8-17/h4-6,9H,1-3,7-8,10H2
InChIKeyMCBMDOGLMRJGKK-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.02
Rot. Bonds3

About 1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine

1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine (PubChem CID 2738341) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine
PubChem CID2738341
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)12-6-4-5-11(9-12)10-20(18,19)17-7-2-1-3-8-17/h4-6,9H,1-3,7-8,10H2
InChIKeyMCBMDOGLMRJGKK-UHFFFAOYSA-N
XLogP3.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine (CID 2738341) is 1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine is O=S(=O)(Cc1cccc(C(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine?
The InChIKey is MCBMDOGLMRJGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c14-13(15,16)12-6-4-5-11(9-12)10-20(18,19)17-7-2-1-3-8-17/h4-6,9H,1-3,7-8,10H2.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine?
1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine has a molecular weight of 307.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine is sourced from PubChem (CID 2738341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).