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

C10H17ClF3NO2S — CID 114801864

IUPAC3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(CCCl)C1
InChIInChI=1S/C10H17ClF3NO2S/c11-5-2-9-3-6-15(8-9)18(16,17)7-1-4-10(12,13)14/h9H,1-8H2
InChIKeyBBFJOILZKFFFCO-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.61
Rot. Bonds6

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

3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (PubChem CID 114801864) has the molecular formula C10H17ClF3NO2S and a molecular weight of 307.77 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
PubChem CID114801864
Molecular FormulaC10H17ClF3NO2S
Molecular Weight307.77 g/mol
Exact Mass307.06
IUPAC Name3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(CCCl)C1
InChIInChI=1S/C10H17ClF3NO2S/c11-5-2-9-3-6-15(8-9)18(16,17)7-1-4-10(12,13)14/h9H,1-8H2
InChIKeyBBFJOILZKFFFCO-UHFFFAOYSA-N
XLogP2.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.61
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 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (CID 114801864) is 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is O=S(=O)(CCCC(F)(F)F)N1CCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The InChIKey is BBFJOILZKFFFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3NO2S/c11-5-2-9-3-6-15(8-9)18(16,17)7-1-4-10(12,13)14/h9H,1-8H2.
What are the key properties of 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine has a molecular weight of 307.77 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is sourced from PubChem (CID 114801864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).