1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine

C15H20F3NO2S — CID 22397831

IUPAC1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine
SMILESCCCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20F3NO2S/c1-2-8-19-9-6-12(7-10-19)13-4-3-5-14(11-13)22(20,21)15(16,17)18/h3-5,11-12H,2,6-10H2,1H3
InChIKeyWRHIHRXLCMBVOL-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.57
Rot. Bonds4

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

1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine (PubChem CID 22397831) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine.

Molecular Properties

Compound Name1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine
PubChem CID22397831
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine
SMILESCCCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C15H20F3NO2S/c1-2-8-19-9-6-12(7-10-19)13-4-3-5-14(11-13)22(20,21)15(16,17)18/h3-5,11-12H,2,6-10H2,1H3
InChIKeyWRHIHRXLCMBVOL-UHFFFAOYSA-N
XLogP3.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine?
The IUPAC name of 1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine (CID 22397831) is 1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine.
What is the SMILES notation for 1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine?
The canonical SMILES for 1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine is CCCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2)CC1.
What is the InChIKey of 1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine?
The InChIKey is WRHIHRXLCMBVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c1-2-8-19-9-6-12(7-10-19)13-4-3-5-14(11-13)22(20,21)15(16,17)18/h3-5,11-12H,2,6-10H2,1H3.
What are the key properties of 1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine?
1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine has a molecular weight of 335.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine is sourced from PubChem (CID 22397831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).