1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine

C11H12F3NO2S — CID 737167

IUPAC1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)9-4-3-5-10(8-9)18(16,17)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2
InChIKeyPBXGXKFKCGMZHG-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.49
Rot. Bonds2

About 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine

1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine (PubChem CID 737167) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
PubChem CID737167
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)9-4-3-5-10(8-9)18(16,17)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2
InChIKeyPBXGXKFKCGMZHG-UHFFFAOYSA-N
XLogP2.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine (CID 737167) is 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The InChIKey is PBXGXKFKCGMZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)9-4-3-5-10(8-9)18(16,17)15-6-1-2-7-15/h3-5,8H,1-2,6-7H2.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine has a molecular weight of 279.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 737167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).