2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile

C13H9BrFN3 — CID 107596630

IUPAC2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile
SMILESN#Cc1cccc(Nc2c(F)cccc2Br)c1N
InChIInChI=1S/C13H9BrFN3/c14-9-4-2-5-10(15)13(9)18-11-6-1-3-8(7-16)12(11)17/h1-6,18H,17H2
InChIKeyWQKUAZZMLWKWCJ-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.79
Rot. Bonds2

About 2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile

2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile (PubChem CID 107596630) has the molecular formula C13H9BrFN3 and a molecular weight of 306.14 g/mol. Its IUPAC name is 2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile
PubChem CID107596630
Molecular FormulaC13H9BrFN3
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile
SMILESN#Cc1cccc(Nc2c(F)cccc2Br)c1N
InChIInChI=1S/C13H9BrFN3/c14-9-4-2-5-10(15)13(9)18-11-6-1-3-8(7-16)12(11)17/h1-6,18H,17H2
InChIKeyWQKUAZZMLWKWCJ-UHFFFAOYSA-N
XLogP3.79
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(2-bromo-6-fluoroanilino)-3-fluorobenzonitrile
CID 107600391
2-amino-3-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 104716856
4-(2-bromo-6-fluoroanilino)benzonitrile
CID 107600374
2-amino-3-(4-cyano-2-fluoroanilino)benzonitrile
CID 104716975
1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107596697
2-(2-bromoanilino)-3-methylbenzonitrile
CID 107106356
4-bromo-2-N-(2-bromo-6-fluorophenyl)benzene-1,2-diamine
CID 107596728
6-N-(2-bromo-6-fluorophenyl)quinoline-5,6-diamine
CID 107596683
2-(2-bromoanilino)benzonitrile
CID 28602037
2-(2-bromo-6-fluoroanilino)quinoline-3-carbonitrile
CID 107600392
2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
CID 104716862
5-amino-6-(2-bromo-6-fluoroanilino)pyridine-3-carbonitrile
CID 107596632

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile?
The IUPAC name of 2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile (CID 107596630) is 2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile.
What is the SMILES notation for 2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile?
The canonical SMILES for 2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile is N#Cc1cccc(Nc2c(F)cccc2Br)c1N.
What is the InChIKey of 2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile?
The InChIKey is WQKUAZZMLWKWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3/c14-9-4-2-5-10(15)13(9)18-11-6-1-3-8(7-16)12(11)17/h1-6,18H,17H2.
What are the key properties of 2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile?
2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile has a molecular weight of 306.14 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-bromo-6-fluoroanilino)benzonitrile is sourced from PubChem (CID 107596630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).