4-amino-2-(trifluoromethyl)(2H3)benzonitrile

• ChemBase ID: 159963
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: c1cc(c(cc1N)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2
• InChIKey: PMDYLCUKSLBUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(trifluoromethyl)(^2H₃)benzonitrile
• IUPAC Traditional name: 4-amino-2-(trifluoromethyl)(^2H₃)benzonitrile
• Synonyms: 4-Cyano-3-(trifluoromethyl)aniline-d3; 5-Amino-2-cyanobenzotrifluoride-d3; 4-Amino-2-(trifluoromethyl)benzonitrile-d3; 4-Amino-α,α,α-trifluoro-o-tolunitrile-d3; 2-Trifluoromethyl-4-aminobenzonitrile-d3

Database IDs

• PubChem SID: 162254098
• PubChem CID: 71313185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8782569
• LogD (pH = 7.4): 1.8782644
• Log P: 1.8782645
• Molar Refractivity: 42.4537 cm^3
• Polarizability: 14.548232 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A603632

Used for the preparation of labelled benzene derivatives as non-steroidal androgen receptor modulators.

REFERENCES

• Xiao, H.-Y., et al.: Bioorg. Med. Chem. Lett., 20, 4491 (2010)