3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride

C6H8BrClFN — CID 126651151

IUPAC3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride
SMILESCl.FC1(C#CBr)CCNC1
InChIInChI=1S/C6H7BrFN.ClH/c7-3-1-6(8)2-4-9-5-6;/h9H,2,4-5H2;1H
InChIKeyXWFUBXMJEHFDAY-UHFFFAOYSA-N
MW228.49 g/mol
LogP1.47
Rot. Bonds

About 3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride

3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride (PubChem CID 126651151) has the molecular formula C6H8BrClFN and a molecular weight of 228.49 g/mol. Its IUPAC name is 3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride
PubChem CID126651151
Molecular FormulaC6H8BrClFN
Molecular Weight228.49 g/mol
Exact Mass226.95
IUPAC Name3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride
SMILESCl.FC1(C#CBr)CCNC1
InChIInChI=1S/C6H7BrFN.ClH/c7-3-1-6(8)2-4-9-5-6;/h9H,2,4-5H2;1H
InChIKeyXWFUBXMJEHFDAY-UHFFFAOYSA-N
XLogP1.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.49
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride?
The IUPAC name of 3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride (CID 126651151) is 3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride.
What is the SMILES notation for 3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride?
The canonical SMILES for 3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride is Cl.FC1(C#CBr)CCNC1.
What is the InChIKey of 3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride?
The InChIKey is XWFUBXMJEHFDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrFN.ClH/c7-3-1-6(8)2-4-9-5-6;/h9H,2,4-5H2;1H.
What are the key properties of 3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride?
3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride has a molecular weight of 228.49 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethynyl)-3-fluoropyrrolidine;hydrochloride is sourced from PubChem (CID 126651151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).