4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile

C12H13BrFN3 — CID 107537790

IUPAC4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCC[C@@H](N)C2)c(F)c1Br
InChIInChI=1S/C12H13BrFN3/c13-11-8(6-15)3-4-10(12(11)14)17-5-1-2-9(16)7-17/h3-4,9H,1-2,5,7,16H2/t9-/m1/s1
InChIKeyWKQTZRXIFAPDDC-SECBINFHSA-N
MW298.16 g/mol
LogP2.39
Rot. Bonds1

About 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile

4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile (PubChem CID 107537790) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
PubChem CID107537790
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCC[C@@H](N)C2)c(F)c1Br
InChIInChI=1S/C12H13BrFN3/c13-11-8(6-15)3-4-10(12(11)14)17-5-1-2-9(16)7-17/h3-4,9H,1-2,5,7,16H2/t9-/m1/s1
InChIKeyWKQTZRXIFAPDDC-SECBINFHSA-N
XLogP2.39
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile 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
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-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 107537748
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile
CID 107533633
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
2-bromo-3-fluoro-4-(3-oxopiperidin-1-yl)benzonitrile
CID 107535741
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 107533687
2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 107933393
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537688

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile (CID 107537790) is 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile is N#Cc1ccc(N2CCC[C@@H](N)C2)c(F)c1Br.
What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
The InChIKey is WKQTZRXIFAPDDC-SECBINFHSA-N. The full InChI is InChI=1S/C12H13BrFN3/c13-11-8(6-15)3-4-10(12(11)14)17-5-1-2-9(16)7-17/h3-4,9H,1-2,5,7,16H2/t9-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile has a molecular weight of 298.16 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107537790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).