3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile

C11H10BrFN2 — CID 168513070

IUPAC3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1ccc(F)c(Br)c1N1CCCC1
InChIInChI=1S/C11H10BrFN2/c12-10-9(13)4-3-8(7-14)11(10)15-5-1-2-6-15/h3-4H,1-2,5-6H2
InChIKeyXVJPGPQBZGWUFG-UHFFFAOYSA-N
MW269.12 g/mol
LogP3.06
Rot. Bonds1

About 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile

3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 168513070) has the molecular formula C11H10BrFN2 and a molecular weight of 269.12 g/mol. Its IUPAC name is 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile
PubChem CID168513070
Molecular FormulaC11H10BrFN2
Molecular Weight269.12 g/mol
Exact Mass268.00
IUPAC Name3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1ccc(F)c(Br)c1N1CCCC1
InChIInChI=1S/C11H10BrFN2/c12-10-9(13)4-3-8(7-14)11(10)15-5-1-2-6-15/h3-4H,1-2,5-6H2
InChIKeyXVJPGPQBZGWUFG-UHFFFAOYSA-N
XLogP3.06
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile (CID 168513070) is 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile is N#Cc1ccc(F)c(Br)c1N1CCCC1.
What is the InChIKey of 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is XVJPGPQBZGWUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2/c12-10-9(13)4-3-8(7-14)11(10)15-5-1-2-6-15/h3-4H,1-2,5-6H2.
What are the key properties of 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile?
3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 269.12 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 168513070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).