[4-(2,2,2-trifluoroethoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 263883
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(COc1ccc(cc1)CN)(F)(F)F.Cl
• Canonical SMILES: NCc1ccc(cc1)OCC(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8;/h1-4H,5-6,13H2;1H
• InChIKey: OCUFCHCSAHWVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,2,2-trifluoroethoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(2,2,2-trifluoroethoxy)phenyl]methanamine hydrochloride
• Synonyms: [4-(2,2,2-trifluoroethoxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD13196192
• PubChem SID: 164319793
• PubChem CID: 45792439

CALCULATED PROPERTIES

• Acid pKa: 19.858776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0914551
• LogD (pH = 7.4): -0.1522298
• Log P: 1.8964392
• Molar Refractivity: 46.4447 cm^3
• Polarizability: 17.36905 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%