1-[4-(1H-1,3-benzodiazol-1-yl)-3-fluorophenyl]ethan-1-amine dihydrochloride

• ChemBase ID: 236592
• Molecular Formular: C15H16Cl2FN3
• Molecular Mass: 328.2120432
• Monoisotopic Mass: 327.07053111
• SMILES: n1(cnc2c1cccc2)c1c(cc(cc1)C(N)C)F.Cl.Cl
• Canonical SMILES: Fc1cc(ccc1n1cnc2c1cccc2)C(N)C.Cl.Cl
• InChI: InChI=1S/C15H14FN3.2ClH/c1-10(17)11-6-7-14(12(16)8-11)19-9-18-13-4-2-3-5-15(13)19;;/h2-10H,17H2,1H3;2*1H
• InChIKey: XSTLKUAKKZAONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565845
• PubChem SID: 164292502
• PubChem CID: 71755741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1150365
• LogD (pH = 7.4): 0.20483007
• Log P: 2.4244
• Molar Refractivity: 83.0707 cm^3
• Polarizability: 29.812727 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.091

Product Information

• Purity: 95%