1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine

C15H20F3NO2S — CID 11631384

IUPAC1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine
SMILESCCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2C)CC1
InChIInChI=1S/C15H20F3NO2S/c1-3-19-9-7-12(8-10-19)13-5-4-6-14(11(13)2)22(20,21)15(16,17)18/h4-6,12H,3,7-10H2,1-2H3
InChIKeyOEVXVMVZPIUFAQ-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.49
Rot. Bonds3

About 1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine

1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine (PubChem CID 11631384) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine.

Molecular Properties

Compound Name1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine
PubChem CID11631384
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine
SMILESCCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2C)CC1
InChIInChI=1S/C15H20F3NO2S/c1-3-19-9-7-12(8-10-19)13-5-4-6-14(11(13)2)22(20,21)15(16,17)18/h4-6,12H,3,7-10H2,1-2H3
InChIKeyOEVXVMVZPIUFAQ-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine?
The IUPAC name of 1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine (CID 11631384) is 1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine.
What is the SMILES notation for 1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine?
The canonical SMILES for 1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine is CCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2C)CC1.
What is the InChIKey of 1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine?
The InChIKey is OEVXVMVZPIUFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c1-3-19-9-7-12(8-10-19)13-5-4-6-14(11(13)2)22(20,21)15(16,17)18/h4-6,12H,3,7-10H2,1-2H3.
What are the key properties of 1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine?
1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine has a molecular weight of 335.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]piperidine is sourced from PubChem (CID 11631384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).