4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile

C11H11BrFN3 — CID 107537637

IUPAC4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCC(N)C2)c(F)c1Br
InChIInChI=1S/C11H11BrFN3/c12-10-7(5-14)1-2-9(11(10)13)16-4-3-8(15)6-16/h1-2,8H,3-4,6,15H2
InChIKeyCXIYKUPHFAVPTR-UHFFFAOYSA-N
MW284.13 g/mol
LogP2.00
Rot. Bonds1

About 4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile

4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile (PubChem CID 107537637) has the molecular formula C11H11BrFN3 and a molecular weight of 284.13 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
PubChem CID107537637
Molecular FormulaC11H11BrFN3
Molecular Weight284.13 g/mol
Exact Mass283.01
IUPAC Name4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCC(N)C2)c(F)c1Br
InChIInChI=1S/C11H11BrFN3/c12-10-7(5-14)1-2-9(11(10)13)16-4-3-8(15)6-16/h1-2,8H,3-4,6,15H2
InChIKeyCXIYKUPHFAVPTR-UHFFFAOYSA-N
XLogP2.00
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
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-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
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
4-(3-aminopyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079907
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile (CID 107537637) is 4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile is N#Cc1ccc(N2CCC(N)C2)c(F)c1Br.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile?
The InChIKey is CXIYKUPHFAVPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3/c12-10-7(5-14)1-2-9(11(10)13)16-4-3-8(15)6-16/h1-2,8H,3-4,6,15H2.
What are the key properties of 4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile?
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile has a molecular weight of 284.13 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107537637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).