3-amino-1-(4-fluorophenyl)butan-1-ol

• ChemBase ID: 239115
• Molecular Formular: C10H14FNO
• Molecular Mass: 183.2226632
• Monoisotopic Mass: 183.10594229
• SMILES: C(C(c1ccc(cc1)F)O)C(N)C
• Canonical SMILES: OC(c1ccc(cc1)F)CC(N)C
• InChI: InChI=1S/C10H14FNO/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5,7,10,13H,6,12H2,1H3
• InChIKey: UIXSIOQBLTVBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-fluorophenyl)butan-1-ol
• IUPAC Traditional name: 3-amino-1-(4-fluorophenyl)butan-1-ol
• Synonyms: 3-amino-1-(4-fluorophenyl)butan-1-ol

Database IDs

• MDL Number: MFCD22392052
• PubChem SID: 164295025
• PubChem CID: 71756333

CALCULATED PROPERTIES

• Acid pKa: 14.395269
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9267085
• LogD (pH = 7.4): -1.297381
• Log P: 1.087916
• Molar Refractivity: 49.9945 cm^3
• Polarizability: 19.488873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.083

Product Information

• Purity: 95%