13-(4-fluorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase ID: 61097
• Molecular Formular: C15H12FN5
• Molecular Mass: 281.2876832
• Monoisotopic Mass: 281.10767363
• SMILES: n12c(NC(=NC1c1ccc(cc1)F)N)nc1c2cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C15H12FN5/c16-10-7-5-9(6-8-10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)
• InChIKey: UMUNIZJNDXHOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-fluorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC Traditional name: 13-(4-fluorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• Synonyms: 4-(4-Fluorophenyl)-1,4-dihydro[1,3,5]triazino-[1,2-a]benzimidazol-2-amine

Database IDs

• MDL Number: MFCD04175354
• PubChem SID: 162026838
• PubChem CID: 5742520

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6064695
• LogD (pH = 7.4): 3.083735
• Log P: 3.3866274
• Molar Refractivity: 77.5517 cm^3
• Polarizability: 29.826029 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false