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

• ChemBase ID: 284056
• Molecular Formular: C10H14FNO
• Molecular Mass: 183.2226632
• Monoisotopic Mass: 183.10594229
• SMILES: c1(CC(CN)CO)cc(F)ccc1
• Canonical SMILES: NCC(Cc1cccc(c1)F)CO
• InChI: InChI=1S/C10H14FNO/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-3,5,9,13H,4,6-7,12H2
• InChIKey: JDUOXVFIDWABFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11126524
• PubChem SID: 180669587
• PubChem CID: 43184143

CALCULATED PROPERTIES

• Molar Refractivity: 50.4053 cm^3
• Polarizability: 19.418926 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.421211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0592506
• LogD (pH = 7.4): -1.2773286
• Log P: 0.944797

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.003

Product Information

• Purity: 95%