3-{[(4-fluorophenyl)methyl]amino}propan-1-ol

• ChemBase ID: 306795
• Molecular Formular: C10H14FNO
• Molecular Mass: 183.2226632
• Monoisotopic Mass: 183.10594229
• SMILES: c1(F)ccc(cc1)CNCCCO
• Canonical SMILES: OCCCNCc1ccc(cc1)F
• InChI: InChI=1S/C10H14FNO/c11-10-4-2-9(3-5-10)8-12-6-1-7-13/h2-5,12-13H,1,6-8H2
• InChIKey: WUANPVZFFZNHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]amino}propan-1-ol
• Synonyms: 3-[(4-fluorobenzyl)amino]propan-1-ol

Database IDs

• CAS Number: 161798-73-8
• MDL Number: MFCD05863665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0750446
• LogD (pH = 7.4): -0.77319974
• Log P: 1.0441543
• Molar Refractivity: 50.6801 cm^3
• Polarizability: 19.491076 Å^3
• Polar Surface Area: 32.26 Å^2