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

C9H15ClF3NO2S — CID 83059866

IUPAC2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCC1CCl
InChIInChI=1S/C9H15ClF3NO2S/c10-7-8-3-1-5-14(8)17(15,16)6-2-4-9(11,12)13/h8H,1-7H2
InChIKeyBNSPDNHQZIEWPZ-UHFFFAOYSA-N
MW293.74 g/mol
LogP2.36
Rot. Bonds5

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

2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (PubChem CID 83059866) has the molecular formula C9H15ClF3NO2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
PubChem CID83059866
Molecular FormulaC9H15ClF3NO2S
Molecular Weight293.74 g/mol
Exact Mass293.05
IUPAC Name2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCCC1CCl
InChIInChI=1S/C9H15ClF3NO2S/c10-7-8-3-1-5-14(8)17(15,16)6-2-4-9(11,12)13/h8H,1-7H2
InChIKeyBNSPDNHQZIEWPZ-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 52.36
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-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The IUPAC name of 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (CID 83059866) is 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is O=S(=O)(CCCC(F)(F)F)N1CCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The InChIKey is BNSPDNHQZIEWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO2S/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-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine has a molecular weight of 293.74 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is sourced from PubChem (CID 83059866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).