4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile

C13H8BrF2N3 — CID 107609017

IUPAC4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
SMILESN#Cc1ccc(N)c(Nc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C13H8BrF2N3/c14-8-4-10(16)12(5-9(8)15)19-13-3-7(6-17)1-2-11(13)18/h1-5,19H,18H2
InChIKeyHCCBJRGGRKXGQO-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.92
Rot. Bonds2

About 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile

4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile (PubChem CID 107609017) has the molecular formula C13H8BrF2N3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
PubChem CID107609017
Molecular FormulaC13H8BrF2N3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile
SMILESN#Cc1ccc(N)c(Nc2cc(F)c(Br)cc2F)c1
InChIInChI=1S/C13H8BrF2N3/c14-8-4-10(16)12(5-9(8)15)19-13-3-7(6-17)1-2-11(13)18/h1-5,19H,18H2
InChIKeyHCCBJRGGRKXGQO-UHFFFAOYSA-N
XLogP3.92
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-(4-bromo-2-fluoroanilino)benzonitrile
CID 104711437
4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
CID 107571393
2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile
CID 66110305
3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103584481
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid
CID 107793023
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile
CID 107612099
4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
CID 107612112

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile?
The IUPAC name of 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile (CID 107609017) is 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile.
What is the SMILES notation for 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile?
The canonical SMILES for 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile is N#Cc1ccc(N)c(Nc2cc(F)c(Br)cc2F)c1.
What is the InChIKey of 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile?
The InChIKey is HCCBJRGGRKXGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N3/c14-8-4-10(16)12(5-9(8)15)19-13-3-7(6-17)1-2-11(13)18/h1-5,19H,18H2.
What are the key properties of 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile?
4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile has a molecular weight of 324.13 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-bromo-2,5-difluoroanilino)benzonitrile is sourced from PubChem (CID 107609017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).