1-amino-3-(3-fluorophenoxy)propan-2-ol

• ChemBase ID: 258214
• Molecular Formular: C9H12FNO2
• Molecular Mass: 185.1954832
• Monoisotopic Mass: 185.08520685
• SMILES: c1c(OCC(O)CN)cccc1F
• Canonical SMILES: NCC(COc1cccc(c1)F)O
• InChI: InChI=1S/C9H12FNO2/c10-7-2-1-3-9(4-7)13-6-8(12)5-11/h1-4,8,12H,5-6,11H2
• InChIKey: SHDIMYNSDVLUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(3-fluorophenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(3-fluorophenoxy)propan-2-ol
• Synonyms: 1-amino-3-(3-fluorophenoxy)propan-2-ol

Database IDs

• MDL Number: MFCD09731201
• PubChem SID: 164314124
• PubChem CID: 16784461

CALCULATED PROPERTIES

• Acid pKa: 14.095946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4365032
• LogD (pH = 7.4): -1.3619126
• Log P: 0.53095776
• Molar Refractivity: 46.6499 cm^3
• Polarizability: 18.368286 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.72

Product Information

• Purity: 95%