3-amino-2-{[4-(trifluoromethoxy)phenyl]methyl}propan-1-ol

• ChemBase ID: 240516
• Molecular Formular: C11H14F3NO2
• Molecular Mass: 249.2295696
• Monoisotopic Mass: 249.09766335
• SMILES: C(Oc1ccc(CC(CN)CO)cc1)(F)(F)F
• Canonical SMILES: NCC(Cc1ccc(cc1)OC(F)(F)F)CO
• InChI: InChI=1S/C11H14F3NO2/c12-11(13,14)17-10-3-1-8(2-4-10)5-9(6-15)7-16/h1-4,9,16H,5-7,15H2
• InChIKey: MKTUOSLPEQAJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-{[4-(trifluoromethoxy)phenyl]methyl}propan-1-ol
• IUPAC Traditional name: 3-amino-2-{[4-(trifluoromethoxy)phenyl]methyl}propan-1-ol
• Synonyms: 3-amino-2-{[4-(trifluoromethoxy)phenyl]methyl}propan-1-ol

Database IDs

• MDL Number: MFCD11126223
• PubChem SID: 164296426
• PubChem CID: 43183780

CALCULATED PROPERTIES

• Acid pKa: 15.421213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7708409
• LogD (pH = 7.4): 0.011080683
• Log P: 2.2332067
• Molar Refractivity: 53.2592 cm^3
• Polarizability: 21.62189 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.888

Product Information

• Purity: 95%