2-[4-(trifluoromethoxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 259027
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(Oc1ccc(cc1)CCN)(F)(F)F.Cl
• Canonical SMILES: NCCc1ccc(cc1)OC(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13;/h1-4H,5-6,13H2;1H
• InChIKey: HEARFVMJSOXMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenyl]ethanamine hydrochloride
• Synonyms: 2-[4-(trifluoromethoxy)phenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11857918
• PubChem SID: 164314937
• PubChem CID: 42942089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19151919
• LogD (pH = 7.4): 0.5072263
• Log P: 2.818787
• Molar Refractivity: 42.3567 cm^3
• Polarizability: 17.304895 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%