2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile

C13H9BrFN3 — CID 115499569

IUPAC2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
SMILESN#Cc1cc(Nc2ccc(Br)c(F)c2)ccc1N
InChIInChI=1S/C13H9BrFN3/c14-11-3-1-10(6-12(11)15)18-9-2-4-13(17)8(5-9)7-16/h1-6,18H,17H2
InChIKeySLGZYPSZXMCQQI-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.79
Rot. Bonds2

About 2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile

2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile (PubChem CID 115499569) has the molecular formula C13H9BrFN3 and a molecular weight of 306.14 g/mol. Its IUPAC name is 2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
PubChem CID115499569
Molecular FormulaC13H9BrFN3
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
SMILESN#Cc1cc(Nc2ccc(Br)c(F)c2)ccc1N
InChIInChI=1S/C13H9BrFN3/c14-11-3-1-10(6-12(11)15)18-9-2-4-13(17)8(5-9)7-16/h1-6,18H,17H2
InChIKeySLGZYPSZXMCQQI-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-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
CID 82857794
2-amino-5-(2-bromo-4-fluoroanilino)benzonitrile
CID 115499059
2-amino-5-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107643342
2-amino-4-(3-bromo-4-fluoroanilino)benzonitrile
CID 104775627
2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107571548
2-amino-5-(2-bromo-4-chloroanilino)benzonitrile
CID 115499677
2-amino-5-(3-methylanilino)benzonitrile
CID 113323826
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
3-amino-2-(4-bromo-3-fluoroanilino)pyridine-4-carbonitrile
CID 82813369
2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 115499574

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile?
The IUPAC name of 2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile (CID 115499569) is 2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile.
What is the SMILES notation for 2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile?
The canonical SMILES for 2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile is N#Cc1cc(Nc2ccc(Br)c(F)c2)ccc1N.
What is the InChIKey of 2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile?
The InChIKey is SLGZYPSZXMCQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3/c14-11-3-1-10(6-12(11)15)18-9-2-4-13(17)8(5-9)7-16/h1-6,18H,17H2.
What are the key properties of 2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile?
2-amino-5-(4-bromo-3-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-5-(4-bromo-3-fluoroanilino)benzonitrile is sourced from PubChem (CID 115499569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).