3-{[(2-fluorophenyl)methyl]amino}propan-1-ol

• ChemBase ID: 13316
• Molecular Formular: C10H14FNO
• Molecular Mass: 183.2226632
• Monoisotopic Mass: 183.10594229
• SMILES: OCCCNCc1c(cccc1)F
• Canonical SMILES: OCCCNCc1ccccc1F
• InChI: InChI=1S/C10H14FNO/c11-10-5-2-1-4-9(10)8-12-6-3-7-13/h1-2,4-5,12-13H,3,6-8H2
• InChIKey: NAZITGRUQAOIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-fluorophenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(2-fluorophenyl)methyl]amino}propan-1-ol
• Synonyms: 3-(2-Fluoro-benzylamino)-propan-1-ol

Database IDs

• MDL Number: MFCD03724652
• PubChem SID: 160976623
• PubChem CID: 3151938

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8715388
• LogD (pH = 7.4): -0.26489627
• Log P: 1.0441543
• Molar Refractivity: 50.6801 cm^3
• Polarizability: 19.49093 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false