2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine

C8H14BrF2NO2S — CID 80674313

IUPAC2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine
SMILESO=S(=O)(C(F)F)N1CCCC1CCCBr
InChIInChI=1S/C8H14BrF2NO2S/c9-5-1-3-7-4-2-6-12(7)15(13,14)8(10)11/h7-8H,1-6H2
InChIKeyJADWEBDRLPYGJI-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.18
Rot. Bonds5

About 2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine

2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine (PubChem CID 80674313) has the molecular formula C8H14BrF2NO2S and a molecular weight of 306.17 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine
PubChem CID80674313
Molecular FormulaC8H14BrF2NO2S
Molecular Weight306.17 g/mol
Exact Mass304.99
IUPAC Name2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine
SMILESO=S(=O)(C(F)F)N1CCCC1CCCBr
InChIInChI=1S/C8H14BrF2NO2S/c9-5-1-3-7-4-2-6-12(7)15(13,14)8(10)11/h7-8H,1-6H2
InChIKeyJADWEBDRLPYGJI-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.18
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-(difluoromethylsulfonyl)pyrrolidine?
The IUPAC name of 2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine (CID 80674313) is 2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine is O=S(=O)(C(F)F)N1CCCC1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine?
The InChIKey is JADWEBDRLPYGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrF2NO2S/c9-5-1-3-7-4-2-6-12(7)15(13,14)8(10)11/h7-8H,1-6H2.
What are the key properties of 2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine?
2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine has a molecular weight of 306.17 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-(difluoromethylsulfonyl)pyrrolidine is sourced from PubChem (CID 80674313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).