2-(cyclopropylamino)-1-(4-fluorophenyl)ethan-1-ol

• ChemBase ID: 276272
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: C1(CC1)NCC(c1ccc(cc1)F)O
• Canonical SMILES: OC(c1ccc(cc1)F)CNC1CC1
• InChI: InChI=1S/C11H14FNO/c12-9-3-1-8(2-4-9)11(14)7-13-10-5-6-10/h1-4,10-11,13-14H,5-7H2
• InChIKey: VQMJHCSSTYKGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-1-(4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(cyclopropylamino)-1-(4-fluorophenyl)ethanol
• Synonyms: 2-(cyclopropylamino)-1-(4-fluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD11935486
• PubChem SID: 164332182
• PubChem CID: 21943452

CALCULATED PROPERTIES

• Acid pKa: 14.080417
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5901424
• LogD (pH = 7.4): -0.23719332
• Log P: 1.5095261
• Molar Refractivity: 52.6961 cm^3
• Polarizability: 20.603788 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%