3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine

C13H15BrF3N — CID 114800769

IUPAC3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine
SMILESFC(F)(F)c1ccc(N2CCC(CCBr)C2)cc1
InChIInChI=1S/C13H15BrF3N/c14-7-5-10-6-8-18(9-10)12-3-1-11(2-4-12)13(15,16)17/h1-4,10H,5-9H2
InChIKeyWCEJFEVOZIVYIK-UHFFFAOYSA-N
MW322.17 g/mol
LogP4.32
Rot. Bonds3

About 3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine

3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 114800769) has the molecular formula C13H15BrF3N and a molecular weight of 322.17 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID114800769
Molecular FormulaC13H15BrF3N
Molecular Weight322.17 g/mol
Exact Mass321.03
IUPAC Name3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine
SMILESFC(F)(F)c1ccc(N2CCC(CCBr)C2)cc1
InChIInChI=1S/C13H15BrF3N/c14-7-5-10-6-8-18(9-10)12-3-1-11(2-4-12)13(15,16)17/h1-4,10H,5-9H2
InChIKeyWCEJFEVOZIVYIK-UHFFFAOYSA-N
XLogP4.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[4-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine (CID 114800769) is 3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine is FC(F)(F)c1ccc(N2CCC(CCBr)C2)cc1.
What is the InChIKey of 3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is WCEJFEVOZIVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N/c14-7-5-10-6-8-18(9-10)12-3-1-11(2-4-12)13(15,16)17/h1-4,10H,5-9H2.
What are the key properties of 3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine?
3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 322.17 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 114800769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).