2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine

C9H15BrF3NO2S — CID 83060152

IUPAC2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCC1CBr
InChIInChI=1S/C9H15BrF3NO2S/c10-7-8-3-1-5-14(8)17(15,16)6-2-4-9(11,12)13/h8H,1-7H2
InChIKeyDVXYDQFSKLPUDK-UHFFFAOYSA-N
MW338.19 g/mol
LogP2.52
Rot. Bonds5

About 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine

2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (PubChem CID 83060152) has the molecular formula C9H15BrF3NO2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
PubChem CID83060152
Molecular FormulaC9H15BrF3NO2S
Molecular Weight338.19 g/mol
Exact Mass337.00
IUPAC Name2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCC1CBr
InChIInChI=1S/C9H15BrF3NO2S/c10-7-8-3-1-5-14(8)17(15,16)6-2-4-9(11,12)13/h8H,1-7H2
InChIKeyDVXYDQFSKLPUDK-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.52
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-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (CID 83060152) is 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is O=S(=O)(CCCC(F)(F)F)N1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The InChIKey is DVXYDQFSKLPUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NO2S/c10-7-8-3-1-5-14(8)17(15,16)6-2-4-9(11,12)13/h8H,1-7H2.
What are the key properties of 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine has a molecular weight of 338.19 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is sourced from PubChem (CID 83060152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).