2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile

C12H13BrFN3 — CID 107533940

IUPAC2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NN2CCCCC2)c(F)c1Br
InChIInChI=1S/C12H13BrFN3/c13-11-9(8-15)4-5-10(12(11)14)16-17-6-2-1-3-7-17/h4-5,16H,1-3,6-7H2
InChIKeyOCNARUDXDJUKNB-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.27
Rot. Bonds2

About 2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile

2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile (PubChem CID 107533940) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile
PubChem CID107533940
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NN2CCCCC2)c(F)c1Br
InChIInChI=1S/C12H13BrFN3/c13-11-9(8-15)4-5-10(12(11)14)16-17-6-2-1-3-7-17/h4-5,16H,1-3,6-7H2
InChIKeyOCNARUDXDJUKNB-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azetidin-3-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537713
2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
CID 107533299
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
2-bromo-3-fluoro-4-(oxolan-2-ylmethylamino)benzonitrile
CID 107533130
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile
CID 107533718
2-bromo-4-(2,6-dichloroanilino)-3-fluorobenzonitrile
CID 107533775
2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile
CID 107537618
2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107533700
2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 107534092
2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046
2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
CID 107533681

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile (CID 107533940) is 2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile is N#Cc1ccc(NN2CCCCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile?
The InChIKey is OCNARUDXDJUKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c13-11-9(8-15)4-5-10(12(11)14)16-17-6-2-1-3-7-17/h4-5,16H,1-3,6-7H2.
What are the key properties of 2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile?
2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile has a molecular weight of 298.16 g/mol, XLogP of 3.27, 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-(piperidin-1-ylamino)benzonitrile is sourced from PubChem (CID 107533940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).