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

• ChemBase ID: 264512
• Molecular Formular: C11H14F3NO
• Molecular Mass: 233.2301696
• Monoisotopic Mass: 233.10274873
• SMILES: C(c1ccc(CC(CN)CO)cc1)(F)(F)F
• Canonical SMILES: NCC(Cc1ccc(cc1)C(F)(F)F)CO
• InChI: InChI=1S/C11H14F3NO/c12-11(13,14)10-3-1-8(2-4-10)5-9(6-15)7-16/h1-4,9,16H,5-7,15H2
• InChIKey: HYJBAQRUUJIMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11126646
• PubChem SID: 164320422
• PubChem CID: 43184303

CALCULATED PROPERTIES

• Acid pKa: 15.421213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.324104
• LogD (pH = 7.4): -0.54218245
• Log P: 1.6799436
• Molar Refractivity: 56.1626 cm^3
• Polarizability: 20.849586 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%