4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine

C16H20F3NO2S — CID 11653143

IUPAC4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine
SMILESC=CCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2C)CC1
InChIInChI=1S/C16H20F3NO2S/c1-3-9-20-10-7-13(8-11-20)14-5-4-6-15(12(14)2)23(21,22)16(17,18)19/h3-6,13H,1,7-11H2,2H3
InChIKeyQHCHFMCHRSWPSQ-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.65
Rot. Bonds4

About 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine

4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine (PubChem CID 11653143) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine.

Molecular Properties

Compound Name4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine
PubChem CID11653143
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine
SMILESC=CCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2C)CC1
InChIInChI=1S/C16H20F3NO2S/c1-3-9-20-10-7-13(8-11-20)14-5-4-6-15(12(14)2)23(21,22)16(17,18)19/h3-6,13H,1,7-11H2,2H3
InChIKeyQHCHFMCHRSWPSQ-UHFFFAOYSA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine?
The IUPAC name of 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine (CID 11653143) is 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine.
What is the SMILES notation for 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine?
The canonical SMILES for 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine is C=CCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2C)CC1.
What is the InChIKey of 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine?
The InChIKey is QHCHFMCHRSWPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c1-3-9-20-10-7-13(8-11-20)14-5-4-6-15(12(14)2)23(21,22)16(17,18)19/h3-6,13H,1,7-11H2,2H3.
What are the key properties of 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine?
4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine has a molecular weight of 347.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-prop-2-enylpiperidine is sourced from PubChem (CID 11653143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).