4-[(2,2,2-trifluoroethoxy)methyl]aniline hydrochloride

• ChemBase ID: 255441
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(F)(F)(F)COCc1ccc(N)cc1.Cl
• Canonical SMILES: FC(COCc1ccc(cc1)N)(F)F.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c10-9(11,12)6-14-5-7-1-3-8(13)4-2-7;/h1-4H,5-6,13H2;1H
• InChIKey: HGXVKPMALXIWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971579
• PubChem SID: 164311351
• PubChem CID: 42933693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9646145
• LogD (pH = 7.4): 1.9750581
• Log P: 1.9751928
• Molar Refractivity: 47.7756 cm^3
• Polarizability: 17.04047 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%