2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

C16H22F3NO2S — CID 90161756

IUPAC2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCC2(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO2S/c1-11(2)12-6-7-14(13(10-12)16(17,18)19)23(21,22)20-9-5-8-15(20,3)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyIHSAQFFGHPDSTE-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.39
Rot. Bonds3

About 2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (PubChem CID 90161756) has the molecular formula C16H22F3NO2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
PubChem CID90161756
Molecular FormulaC16H22F3NO2S
Molecular Weight349.42 g/mol
Exact Mass349.13
IUPAC Name2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCC2(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO2S/c1-11(2)12-6-7-14(13(10-12)16(17,18)19)23(21,22)20-9-5-8-15(20,3)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyIHSAQFFGHPDSTE-UHFFFAOYSA-N
XLogP4.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (CID 90161756) is 2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is CC(C)c1ccc(S(=O)(=O)N2CCCC2(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The InChIKey is IHSAQFFGHPDSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2S/c1-11(2)12-6-7-14(13(10-12)16(17,18)19)23(21,22)20-9-5-8-15(20,3)4/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine has a molecular weight of 349.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-propan-2-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 90161756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).