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

C13H8BrClFN3 — CID 116736023

IUPAC2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C13H8BrClFN3/c14-9-4-13(11(18)5-10(9)16)19-12-3-8(15)2-1-7(12)6-17/h1-5,19H,18H2
InChIKeyHIYMMSPWBNQNRU-UHFFFAOYSA-N
MW340.58 g/mol
LogP4.44
Rot. Bonds2

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

2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile (PubChem CID 116736023) has the molecular formula C13H8BrClFN3 and a molecular weight of 340.58 g/mol. Its IUPAC name is 2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile
PubChem CID116736023
Molecular FormulaC13H8BrClFN3
Molecular Weight340.58 g/mol
Exact Mass338.96
IUPAC Name2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C13H8BrClFN3/c14-9-4-13(11(18)5-10(9)16)19-12-3-8(15)2-1-7(12)6-17/h1-5,19H,18H2
InChIKeyHIYMMSPWBNQNRU-UHFFFAOYSA-N
XLogP4.44
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 54.44
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-bromoanilino)-4-chlorobenzonitrile
CID 65342420
2-(4-amino-2-fluoroanilino)-4-chlorobenzonitrile
CID 64914398
2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
CID 64914992
2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile
CID 66110305
2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile
CID 107797069
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
4-chloro-2-(2,5-dichloroanilino)benzonitrile
CID 55194781
2-(2-amino-5-chloroanilino)benzonitrile
CID 113315594
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
4-chloro-2-(2,3-difluoroanilino)benzonitrile
CID 63093409
2-[(3-amino-6-chloro-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 115474241
2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841595

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile?
The IUPAC name of 2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile (CID 116736023) is 2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile.
What is the SMILES notation for 2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile?
The canonical SMILES for 2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1Nc1cc(Br)c(F)cc1N.
What is the InChIKey of 2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile?
The InChIKey is HIYMMSPWBNQNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFN3/c14-9-4-13(11(18)5-10(9)16)19-12-3-8(15)2-1-7(12)6-17/h1-5,19H,18H2.
What are the key properties of 2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile?
2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile has a molecular weight of 340.58 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile is sourced from PubChem (CID 116736023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).