2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine

C11H19BrF3NO2S — CID 83059432

IUPAC2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCC1CCCBr
InChIInChI=1S/C11H19BrF3NO2S/c12-7-1-4-10-5-2-8-16(10)19(17,18)9-3-6-11(13,14)15/h10H,1-9H2
InChIKeyOOEWGRWEHYKDCH-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.30
Rot. Bonds7

About 2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine

2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (PubChem CID 83059432) has the molecular formula C11H19BrF3NO2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
PubChem CID83059432
Molecular FormulaC11H19BrF3NO2S
Molecular Weight366.24 g/mol
Exact Mass365.03
IUPAC Name2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCC1CCCBr
InChIInChI=1S/C11H19BrF3NO2S/c12-7-1-4-10-5-2-8-16(10)19(17,18)9-3-6-11(13,14)15/h10H,1-9H2
InChIKeyOOEWGRWEHYKDCH-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The IUPAC name of 2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (CID 83059432) is 2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is O=S(=O)(CCCC(F)(F)F)N1CCCC1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The InChIKey is OOEWGRWEHYKDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO2S/c12-7-1-4-10-5-2-8-16(10)19(17,18)9-3-6-11(13,14)15/h10H,1-9H2.
What are the key properties of 2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine has a molecular weight of 366.24 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is sourced from PubChem (CID 83059432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).