2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile

C13H9BrFN3 — CID 66110305

IUPAC2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile
SMILESN#Cc1ccccc1Nc1cc(F)c(Br)cc1N
InChIInChI=1S/C13H9BrFN3/c14-9-5-11(17)13(6-10(9)15)18-12-4-2-1-3-8(12)7-16/h1-6,18H,17H2
InChIKeyFPMRSDMUYBTXRL-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.79
Rot. Bonds2

About 2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile

2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile (PubChem CID 66110305) has the molecular formula C13H9BrFN3 and a molecular weight of 306.14 g/mol. Its IUPAC name is 2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile
PubChem CID66110305
Molecular FormulaC13H9BrFN3
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile
SMILESN#Cc1ccccc1Nc1cc(F)c(Br)cc1N
InChIInChI=1S/C13H9BrFN3/c14-9-5-11(17)13(6-10(9)15)18-12-4-2-1-3-8(12)7-16/h1-6,18H,17H2
InChIKeyFPMRSDMUYBTXRL-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-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile
CID 116736023
4-bromo-5-fluoro-1-N-(2-iodophenyl)benzene-1,2-diamine
CID 66109712
2-(2-amino-5-chloroanilino)benzonitrile
CID 113315594
2-(2-bromoanilino)benzonitrile
CID 28602037
2-(2-bromo-4-chloroanilino)benzonitrile
CID 81271318
4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
CID 107609017
2-(2-cyanoanilino)-6-fluorobenzonitrile
CID 43580771
2-(2-bromoanilino)-5-fluorobenzonitrile
CID 55232513
2-(2-amino-4-nitroanilino)benzonitrile
CID 62506951
2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile
CID 107612099
4-bromo-1-N-(5-bromo-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 66111692
4-bromo-1-N-(5-bromo-2-chlorophenyl)-5-fluorobenzene-1,2-diamine
CID 66112308

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile?
The IUPAC name of 2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile (CID 66110305) is 2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile.
What is the SMILES notation for 2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile?
The canonical SMILES for 2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile is N#Cc1ccccc1Nc1cc(F)c(Br)cc1N.
What is the InChIKey of 2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile?
The InChIKey is FPMRSDMUYBTXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3/c14-9-5-11(17)13(6-10(9)15)18-12-4-2-1-3-8(12)7-16/h1-6,18H,17H2.
What are the key properties of 2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile?
2-(2-amino-4-bromo-5-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-(2-amino-4-bromo-5-fluoroanilino)benzonitrile is sourced from PubChem (CID 66110305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).