2-(1H-1,3-benzodiazol-1-yl)-1-(4-fluorophenyl)ethan-1-amine

• ChemBase ID: 259035
• Molecular Formular: C15H14FN3
• Molecular Mass: 255.2901632
• Monoisotopic Mass: 255.11717568
• SMILES: n1(cnc2c1cccc2)CC(c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)C(Cn1cnc2c1cccc2)N
• InChI: InChI=1S/C15H14FN3/c16-12-7-5-11(6-8-12)13(17)9-19-10-18-14-3-1-2-4-15(14)19/h1-8,10,13H,9,17H2
• InChIKey: HTDKHVUZOKNNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-(4-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-(4-fluorophenyl)ethanamine
• Synonyms: 2-(1H-1,3-benzodiazol-1-yl)-1-(4-fluorophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD09262828
• PubChem SID: 164314945
• PubChem CID: 16643562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6021612
• LogD (pH = 7.4): 0.96492857
• Log P: 2.6131384
• Molar Refractivity: 72.3142 cm^3
• Polarizability: 29.02529 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%