2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile

C13H16BrFN4 — CID 107537618

IUPAC2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCN2CCNCC2)c(F)c1Br
InChIInChI=1S/C13H16BrFN4/c14-12-10(9-16)1-2-11(13(12)15)18-5-8-19-6-3-17-4-7-19/h1-2,17-18H,3-8H2
InChIKeyPILLREOTNLLSDN-UHFFFAOYSA-N
MW327.20 g/mol
LogP1.78
Rot. Bonds4

About 2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile

2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile (PubChem CID 107537618) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile
PubChem CID107537618
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC Name2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCN2CCNCC2)c(F)c1Br
InChIInChI=1S/C13H16BrFN4/c14-12-10(9-16)1-2-11(13(12)15)18-5-8-19-6-3-17-4-7-19/h1-2,17-18H,3-8H2
InChIKeyPILLREOTNLLSDN-UHFFFAOYSA-N
XLogP1.78
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(2-piperazin-1-ylethylamino)benzonitrile
CID 114017441
2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 107534092
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107532879
4-(azetidin-3-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537713
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile
CID 107533940
2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile
CID 107537786

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile (CID 107537618) is 2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile is N#Cc1ccc(NCCN2CCNCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile?
The InChIKey is PILLREOTNLLSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c14-12-10(9-16)1-2-11(13(12)15)18-5-8-19-6-3-17-4-7-19/h1-2,17-18H,3-8H2.
What are the key properties of 2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile?
2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile has a molecular weight of 327.20 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile is sourced from PubChem (CID 107537618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).