1-(2-aminoethoxy)-2-(trifluoromethyl)benzene hydrochloride

• ChemBase ID: 271207
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(c1c(OCCN)cccc1)(F)(F)F.Cl
• Canonical SMILES: NCCOc1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c10-9(11,12)7-3-1-2-4-8(7)14-6-5-13;/h1-4H,5-6,13H2;1H
• InChIKey: MEPXQYMUDRKIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2-(trifluoromethyl)benzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-2-(trifluoromethyl)benzene hydrochloride
• Synonyms: 1-(2-aminoethoxy)-2-(trifluoromethyl)benzene hydrochloride

Database IDs

• MDL Number: MFCD17977105
• PubChem SID: 164327117
• PubChem CID: 50988734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0651573
• LogD (pH = 7.4): 0.040487565
• Log P: 1.8964392
• Molar Refractivity: 46.4447 cm^3
• Polarizability: 17.358536 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%