2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine

C9H16F3NO2S — CID 123350444

IUPAC2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine
SMILESO=S(=O)(CCC1CCCN1)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)4-7-16(14,15)6-3-8-2-1-5-13-8/h8,13H,1-7H2
InChIKeyPBYUJICRPRBBAK-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine

2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine (PubChem CID 123350444) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine
PubChem CID123350444
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine
SMILESO=S(=O)(CCC1CCCN1)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)4-7-16(14,15)6-3-8-2-1-5-13-8/h8,13H,1-7H2
InChIKeyPBYUJICRPRBBAK-UHFFFAOYSA-N
XLogP1.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine?
The IUPAC name of 2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine (CID 123350444) is 2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine.
What is the SMILES notation for 2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine?
The canonical SMILES for 2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine is O=S(=O)(CCC1CCCN1)CCC(F)(F)F.
What is the InChIKey of 2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine?
The InChIKey is PBYUJICRPRBBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c10-9(11,12)4-7-16(14,15)6-3-8-2-1-5-13-8/h8,13H,1-7H2.
What are the key properties of 2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine?
2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine has a molecular weight of 259.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3,3-trifluoropropylsulfonyl)ethyl]pyrrolidine is sourced from PubChem (CID 123350444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).