3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine

C9H16F3NO2S — CID 167110489

IUPAC3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine
SMILESCCCCC1CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO2S/c1-2-3-4-8-5-6-13(7-8)16(14,15)9(10,11)12/h8H,2-7H2,1H3
InChIKeyONSQFVMPMRUEOC-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.35
Rot. Bonds4

About 3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine

3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine (PubChem CID 167110489) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine
PubChem CID167110489
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine
SMILESCCCCC1CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO2S/c1-2-3-4-8-5-6-13(7-8)16(14,15)9(10,11)12/h8H,2-7H2,1H3
InChIKeyONSQFVMPMRUEOC-UHFFFAOYSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The IUPAC name of 3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine (CID 167110489) is 3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The canonical SMILES for 3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine is CCCCC1CCN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The InChIKey is ONSQFVMPMRUEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-2-3-4-8-5-6-13(7-8)16(14,15)9(10,11)12/h8H,2-7H2,1H3.
What are the key properties of 3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine?
3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine has a molecular weight of 259.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(trifluoromethylsulfonyl)pyrrolidine is sourced from PubChem (CID 167110489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).