1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-amine hydrochloride

• ChemBase ID: 261592
• Molecular Formular: C10H13ClF3NO2
• Molecular Mass: 271.6639296
• Monoisotopic Mass: 271.058691
• SMILES: C(C(c1cc(c(cc1)OC)OC)N)(F)(F)F.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(C(F)(F)F)N.Cl
• InChI: InChI=1S/C10H12F3NO2.ClH/c1-15-7-4-3-6(5-8(7)16-2)9(14)10(11,12)13;/h3-5,9H,14H2,1-2H3;1H
• InChIKey: FVJOLGJBXGVWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanamine hydrochloride
• Synonyms: 1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12912930
• PubChem SID: 164317502
• PubChem CID: 45791840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7225226
• LogD (pH = 7.4): 1.7974904
• Log P: 1.798535
• Molar Refractivity: 52.5781 cm^3
• Polarizability: 19.93362 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.525

Product Information

• Purity: 95%