3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine

C7H11BrF3NS — CID 116618139

IUPAC3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
SMILESFC(F)(F)SCCN1CCC(Br)C1
InChIInChI=1S/C7H11BrF3NS/c8-6-1-2-12(5-6)3-4-13-7(9,10)11/h6H,1-5H2
InChIKeyZTRCKQDPTNQELL-UHFFFAOYSA-N
MW278.14 g/mol
LogP2.71
Rot. Bonds3

About 3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine

3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine (PubChem CID 116618139) has the molecular formula C7H11BrF3NS and a molecular weight of 278.14 g/mol. Its IUPAC name is 3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
PubChem CID116618139
Molecular FormulaC7H11BrF3NS
Molecular Weight278.14 g/mol
Exact Mass276.97
IUPAC Name3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
SMILESFC(F)(F)SCCN1CCC(Br)C1
InChIInChI=1S/C7H11BrF3NS/c8-6-1-2-12(5-6)3-4-13-7(9,10)11/h6H,1-5H2
InChIKeyZTRCKQDPTNQELL-UHFFFAOYSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.71
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-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The IUPAC name of 3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine (CID 116618139) is 3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine.
What is the SMILES notation for 3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The canonical SMILES for 3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine is FC(F)(F)SCCN1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The InChIKey is ZTRCKQDPTNQELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF3NS/c8-6-1-2-12(5-6)3-4-13-7(9,10)11/h6H,1-5H2.
What are the key properties of 3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine has a molecular weight of 278.14 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine is sourced from PubChem (CID 116618139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).