2-{[2-(2,2,2-trifluoroethoxy)ethyl]amino}ethan-1-ol

• ChemBase ID: 273830
• Molecular Formular: C6H12F3NO2
• Molecular Mass: 187.1601896
• Monoisotopic Mass: 187.08201329
• SMILES: C(F)(F)(F)COCCNCCO
• Canonical SMILES: OCCNCCOCC(F)(F)F
• InChI: InChI=1S/C6H12F3NO2/c7-6(8,9)5-12-4-2-10-1-3-11/h10-11H,1-5H2
• InChIKey: JQRPNKCHJZXTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,2,2-trifluoroethoxy)ethyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(2,2,2-trifluoroethoxy)ethyl]amino}ethanol
• Synonyms: 2-{[2-(2,2,2-trifluoroethoxy)ethyl]amino}ethan-1-ol

Database IDs

• MDL Number: MFCD14678479
• PubChem SID: 164329740
• PubChem CID: 52317006

CALCULATED PROPERTIES

• Acid pKa: 15.602073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0770786
• LogD (pH = 7.4): -1.7303244
• Log P: 0.025140245
• Molar Refractivity: 37.4793 cm^3
• Polarizability: 14.209788 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.047

Product Information

• Purity: 95%