1-(4-fluorophenyl)-2-[(2-methylpropyl)amino]ethan-1-ol

• ChemBase ID: 276273
• Molecular Formular: C12H18FNO
• Molecular Mass: 211.2758232
• Monoisotopic Mass: 211.13724242
• SMILES: c1(ccc(cc1)F)C(O)CNCC(C)C
• Canonical SMILES: OC(c1ccc(cc1)F)CNCC(C)C
• InChI: InChI=1S/C12H18FNO/c1-9(2)7-14-8-12(15)10-3-5-11(13)6-4-10/h3-6,9,12,14-15H,7-8H2,1-2H3
• InChIKey: LNMKBIJDLWBVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-[(2-methylpropyl)amino]ethan-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-[(2-methylpropyl)amino]ethanol
• Synonyms: 1-(4-fluorophenyl)-2-[(2-methylpropyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD11936611
• PubChem SID: 164332183
• PubChem CID: 54594094

CALCULATED PROPERTIES

• Acid pKa: 14.081286
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9162211
• LogD (pH = 7.4): -0.043041598
• Log P: 2.2882648
• Molar Refractivity: 59.2291 cm^3
• Polarizability: 23.166363 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.179

Product Information

• Purity: 95%