ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]amine

• ChemBase ID: 25079
• Molecular Formular: C11H14FN3
• Molecular Mass: 207.2473632
• Monoisotopic Mass: 207.11717568
• SMILES: n1c([nH]c2c1cc(cc2)F)CCNCC
• Canonical SMILES: CCNCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C11H14FN3/c1-2-13-6-5-11-14-9-4-3-8(12)7-10(9)15-11/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
• InChIKey: WJQCOAYHCQSXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]amine
• IUPAC Traditional name: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]amine
• Synonyms: N-Ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl] amine; N-ethyl-2-(5-fluoro-1H-benzimidazol-2-yl)ethanamine

Database IDs

• CAS Number: 915921-45-8
• MDL Number: MFCD20502523; MFCD08691496
• PubChem SID: 160988386
• PubChem CID: 25218862

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -1.9120669
• LogD (pH = 7.4): -0.71490836
• Log P: 1.6275419
• Molar Refractivity: 57.2079 cm^3
• Polarizability: 23.10416 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.5135765
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false