2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile

C12H13BrFN3 — CID 107537748

IUPAC2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
SMILESCNC1CCN(c2ccc(C#N)c(Br)c2F)C1
InChIInChI=1S/C12H13BrFN3/c1-16-9-4-5-17(7-9)10-3-2-8(6-15)11(13)12(10)14/h2-3,9,16H,4-5,7H2,1H3
InChIKeyDNAOLNGUUVPBEG-UHFFFAOYSA-N
MW298.16 g/mol
LogP2.26
Rot. Bonds2

About 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile

2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile (PubChem CID 107537748) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
PubChem CID107537748
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
SMILESCNC1CCN(c2ccc(C#N)c(Br)c2F)C1
InChIInChI=1S/C12H13BrFN3/c1-16-9-4-5-17(7-9)10-3-2-8(6-15)11(13)12(10)14/h2-3,9,16H,4-5,7H2,1H3
InChIKeyDNAOLNGUUVPBEG-UHFFFAOYSA-N
XLogP2.26
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
2-fluoro-3-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 129117736
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127
4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile
CID 107539895
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 107533687
3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 107532828
6-methyl-2-[3-(methylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 115300809

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile (CID 107537748) is 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile is CNC1CCN(c2ccc(C#N)c(Br)c2F)C1.
What is the InChIKey of 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
The InChIKey is DNAOLNGUUVPBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-16-9-4-5-17(7-9)10-3-2-8(6-15)11(13)12(10)14/h2-3,9,16H,4-5,7H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile?
2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile has a molecular weight of 298.16 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 107537748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).