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

C16H22F3NO2S — CID 11667434

IUPAC4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine
SMILESCCCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2C)CC1
InChIInChI=1S/C16H22F3NO2S/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/h4-6,13H,3,7-11H2,1-2H3
InChIKeyGFQJRCYQTRYWSD-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.88
Rot. Bonds4

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

4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine (PubChem CID 11667434) has the molecular formula C16H22F3NO2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine.

Molecular Properties

Compound Name4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine
PubChem CID11667434
Molecular FormulaC16H22F3NO2S
Molecular Weight349.42 g/mol
Exact Mass349.13
IUPAC Name4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine
SMILESCCCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2C)CC1
InChIInChI=1S/C16H22F3NO2S/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/h4-6,13H,3,7-11H2,1-2H3
InChIKeyGFQJRCYQTRYWSD-UHFFFAOYSA-N
XLogP3.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine?
The IUPAC name of 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine (CID 11667434) is 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine.
What is the SMILES notation for 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine?
The canonical SMILES for 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine is CCCN1CCC(c2cccc(S(=O)(=O)C(F)(F)F)c2C)CC1.
What is the InChIKey of 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine?
The InChIKey is GFQJRCYQTRYWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2S/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/h4-6,13H,3,7-11H2,1-2H3.
What are the key properties of 4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine?
4-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]-1-propylpiperidine has a molecular weight of 349.42 g/mol, XLogP of 3.88, 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-propylpiperidine is sourced from PubChem (CID 11667434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).