1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine

C11H12F3NO2S — CID 2190063

IUPAC1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine
SMILESO=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)18(16,17)10-5-3-9(4-6-10)15-7-1-2-8-15/h3-6H,1-2,7-8H2
InChIKeyNQJJWXXEVSSCRP-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.58
Rot. Bonds2

About 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine

1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine (PubChem CID 2190063) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine
PubChem CID2190063
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine
SMILESO=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)18(16,17)10-5-3-9(4-6-10)15-7-1-2-8-15/h3-6H,1-2,7-8H2
InChIKeyNQJJWXXEVSSCRP-UHFFFAOYSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine (CID 2190063) is 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine is O=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine?
The InChIKey is NQJJWXXEVSSCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)18(16,17)10-5-3-9(4-6-10)15-7-1-2-8-15/h3-6H,1-2,7-8H2.
What are the key properties of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine?
1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine has a molecular weight of 279.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine is sourced from PubChem (CID 2190063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).