2-{[4-(aminomethyl)-2-fluorophenyl]methoxy}ethan-1-ol

• ChemBase ID: 272626
• Molecular Formular: C10H14FNO2
• Molecular Mass: 199.2220632
• Monoisotopic Mass: 199.10085691
• SMILES: c1(c(ccc(c1)CN)COCCO)F
• Canonical SMILES: OCCOCc1ccc(cc1F)CN
• InChI: InChI=1S/C10H14FNO2/c11-10-5-8(6-12)1-2-9(10)7-14-4-3-13/h1-2,5,13H,3-4,6-7,12H2
• InChIKey: RFRGMFXWJDEXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(aminomethyl)-2-fluorophenyl]methoxy}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(aminomethyl)-2-fluorophenyl]methoxy}ethanol
• Synonyms: 2-{[4-(aminomethyl)-2-fluorophenyl]methoxy}ethan-1-ol

Database IDs

• MDL Number: MFCD13808635
• PubChem SID: 164328536
• PubChem CID: 28413948

CALCULATED PROPERTIES

• Acid pKa: 15.120473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5385308
• LogD (pH = 7.4): -1.4555221
• Log P: 0.4273909
• Molar Refractivity: 52.6072 cm^3
• Polarizability: 20.20375 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.227

Product Information

• Purity: 95%