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

• ChemBase ID: 61095
• Molecular Formular: C15H11ClFN5
• Molecular Mass: 315.7327432
• Monoisotopic Mass: 315.06870128
• SMILES: n12c(NC(=NC1c1c(cc(cc1)Cl)F)N)nc1c2cccc1
• Canonical SMILES: Clc1ccc(c(c1)F)C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C15H11ClFN5/c16-8-5-6-9(10(17)7-8)13-20-14(18)21-15-19-11-3-1-2-4-12(11)22(13)15/h1-7,13H,(H3,18,19,20,21)
• InChIKey: UXQKKOKMZFJCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13817052
• PubChem SID: 162026836
• PubChem CID: 43841008

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.438796
• LogD (pH = 7.4): 3.8071494
• Log P: 3.990672
• Molar Refractivity: 82.3565 cm^3
• Polarizability: 31.71455 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