2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine

C8H13BrF3NS — CID 116618138

IUPAC2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
SMILESFC(F)(F)SCCN1CCCC1CBr
InChIInChI=1S/C8H13BrF3NS/c9-6-7-2-1-3-13(7)4-5-14-8(10,11)12/h7H,1-6H2
InChIKeyDOZFFXMGJPFVSJ-UHFFFAOYSA-N
MW292.16 g/mol
LogP3.10
Rot. Bonds4

About 2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine

2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine (PubChem CID 116618138) has the molecular formula C8H13BrF3NS and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
PubChem CID116618138
Molecular FormulaC8H13BrF3NS
Molecular Weight292.16 g/mol
Exact Mass290.99
IUPAC Name2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
SMILESFC(F)(F)SCCN1CCCC1CBr
InChIInChI=1S/C8H13BrF3NS/c9-6-7-2-1-3-13(7)4-5-14-8(10,11)12/h7H,1-6H2
InChIKeyDOZFFXMGJPFVSJ-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 53.10
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-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine (CID 116618138) is 2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine is FC(F)(F)SCCN1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The InChIKey is DOZFFXMGJPFVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF3NS/c9-6-7-2-1-3-13(7)4-5-14-8(10,11)12/h7H,1-6H2.
What are the key properties of 2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine has a molecular weight of 292.16 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine is sourced from PubChem (CID 116618138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).