{5-fluoro-7-[6-(trifluoromethyl)-1H-1,3-benzodiazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 752566
• Molecular Formular: C17H13F4N3O
• Molecular Mass: 351.2982328
• Monoisotopic Mass: 351.09947493
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CN)c2c([nH]cn2)cc(C(F)(F)F)c1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cc(cc2c1nc[nH]2)C(F)(F)F
• InChI: InChI=1S/C17H13F4N3O/c18-10-1-8-2-11(6-22)25-16(8)13(5-10)12-3-9(17(19,20)21)4-14-15(12)24-7-23-14/h1,3-5,7,11H,2,6,22H2,(H,23,24)
• InChIKey: SUIHCYIIIRFTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-fluoro-7-[6-(trifluoromethyl)-1H-1,3-benzodiazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {5-fluoro-7-[6-(trifluoromethyl)-1H-1,3-benzodiazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: ({5-fluoro-7-[6-(trifluoromethyl)-1H-benzimidazol-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.766023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08641354
• LogD (pH = 7.4): 1.1888195
• Log P: 3.0722802
• Molar Refractivity: 83.6876 cm^3
• Polarizability: 33.163387 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -3.16
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2