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

• ChemBase ID: 237407
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(Oc1c(CCN)cccc1)(F)(F)F.Cl
• Canonical SMILES: NCCc1ccccc1OC(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13;/h1-4H,5-6,13H2;1H
• InChIKey: HUWYSALZHVLDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369945
• PubChem SID: 164293317
• PubChem CID: 71755927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1848986
• LogD (pH = 7.4): 0.60133934
• Log P: 2.818787
• Molar Refractivity: 42.3567 cm^3
• Polarizability: 17.30631 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282°C
• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%