4-N-[(4-fluorophenyl)methyl]benzene-1,2,4-triamine

• ChemBase ID: 169091
• Molecular Formular: C13H14FN3
• Molecular Mass: 231.2687632
• Monoisotopic Mass: 231.11717568
• SMILES: c1c(ccc(c1)CNc1cc(c(cc1)N)N)F
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc(c(c1)N)N
• InChI: InChI=1S/C13H14FN3/c14-10-3-1-9(2-4-10)8-17-11-5-6-12(15)13(16)7-11/h1-7,17H,8,15-16H2
• InChIKey: IOYLGISQRDBPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-[(4-fluorophenyl)methyl]benzene-1,2,4-triamine
• IUPAC Traditional name: 4-N-[(4-fluorophenyl)methyl]benzene-1,2,4-triamine
• Synonyms: N4-[(4-Fluorophenyl)methyl]-1,2,4-benzenetriamine; 4-(4-Fluorobenzylamino)-1,2-phenylenediamine

Database IDs

• CAS Number: 491871-67-1
• PubChem SID: 162263223
• PubChem CID: 11241726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.961196
• LogD (pH = 7.4): 1.6341228
• Log P: 1.6553471
• Molar Refractivity: 70.4816 cm^3
• Polarizability: 24.830452 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F588476

4-(4-Fluorobenzylamino)-1,2-phenylenediamine is the key intermediate in the synthesis of Retigabine (R189050).