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

C9H15BrF3NS — CID 114800419

IUPAC3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
SMILESFC(F)(F)SCCN1CCC(CCBr)C1
InChIInChI=1S/C9H15BrF3NS/c10-3-1-8-2-4-14(7-8)5-6-15-9(11,12)13/h8H,1-7H2
InChIKeyZXGLALPVRXULMT-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.35
Rot. Bonds5

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

3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine (PubChem CID 114800419) has the molecular formula C9H15BrF3NS and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
PubChem CID114800419
Molecular FormulaC9H15BrF3NS
Molecular Weight306.19 g/mol
Exact Mass305.01
IUPAC Name3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
SMILESFC(F)(F)SCCN1CCC(CCBr)C1
InChIInChI=1S/C9H15BrF3NS/c10-3-1-8-2-4-14(7-8)5-6-15-9(11,12)13/h8H,1-7H2
InChIKeyZXGLALPVRXULMT-UHFFFAOYSA-N
XLogP3.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.35
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-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine (CID 114800419) is 3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine is FC(F)(F)SCCN1CCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The InChIKey is ZXGLALPVRXULMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NS/c10-3-1-8-2-4-14(7-8)5-6-15-9(11,12)13/h8H,1-7H2.
What are the key properties of 3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine has a molecular weight of 306.19 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine is sourced from PubChem (CID 114800419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).