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

C11H19ClF3NO2S — CID 112748598

IUPAC2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESCC(Cl)CC1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19ClF3NO2S/c1-9(12)8-10-4-2-6-16(10)19(17,18)7-3-5-11(13,14)15/h9-10H,2-8H2,1H3
InChIKeySOAXDIBGGVGFDV-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.14
Rot. Bonds6

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

2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (PubChem CID 112748598) has the molecular formula C11H19ClF3NO2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
PubChem CID112748598
Molecular FormulaC11H19ClF3NO2S
Molecular Weight321.79 g/mol
Exact Mass321.08
IUPAC Name2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESCC(Cl)CC1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19ClF3NO2S/c1-9(12)8-10-4-2-6-16(10)19(17,18)7-3-5-11(13,14)15/h9-10H,2-8H2,1H3
InChIKeySOAXDIBGGVGFDV-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.14
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-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The IUPAC name of 2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (CID 112748598) is 2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is CC(Cl)CC1CCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The InChIKey is SOAXDIBGGVGFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO2S/c1-9(12)8-10-4-2-6-16(10)19(17,18)7-3-5-11(13,14)15/h9-10H,2-8H2,1H3.
What are the key properties of 2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine has a molecular weight of 321.79 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropropyl)-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is sourced from PubChem (CID 112748598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).