3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine

C8H13ClF3NO2S — CID 83060006

IUPAC3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(Cl)C1
InChIInChI=1S/C8H13ClF3NO2S/c9-7-2-4-13(6-7)16(14,15)5-1-3-8(10,11)12/h7H,1-6H2
InChIKeyGWXKEYULHVTFCJ-UHFFFAOYSA-N
MW279.71 g/mol
LogP1.97
Rot. Bonds4

About 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine

3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (PubChem CID 83060006) has the molecular formula C8H13ClF3NO2S and a molecular weight of 279.71 g/mol. Its IUPAC name is 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
PubChem CID83060006
Molecular FormulaC8H13ClF3NO2S
Molecular Weight279.71 g/mol
Exact Mass279.03
IUPAC Name3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCC(F)(F)F)N1CCC(Cl)C1
InChIInChI=1S/C8H13ClF3NO2S/c9-7-2-4-13(6-7)16(14,15)5-1-3-8(10,11)12/h7H,1-6H2
InChIKeyGWXKEYULHVTFCJ-UHFFFAOYSA-N
XLogP1.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 51.97
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-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The IUPAC name of 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine (CID 83060006) is 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The canonical SMILES for 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is O=S(=O)(CCCC(F)(F)F)N1CCC(Cl)C1.
What is the InChIKey of 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
The InChIKey is GWXKEYULHVTFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF3NO2S/c9-7-2-4-13(6-7)16(14,15)5-1-3-8(10,11)12/h7H,1-6H2.
What are the key properties of 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine?
3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine has a molecular weight of 279.71 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine is sourced from PubChem (CID 83060006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).