3-[(2,2,2-trifluoroethoxy)methyl]aniline

• ChemBase ID: 268341
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(F)(F)(F)COCc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)COCC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c10-9(11,12)6-14-5-7-2-1-3-8(13)4-7/h1-4H,5-6,13H2
• InChIKey: IQNICUMDZICMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2,2-trifluoroethoxy)methyl]aniline
• IUPAC Traditional name: 3-[(2,2,2-trifluoroethoxy)methyl]aniline
• Synonyms: 3-[(2,2,2-trifluoroethoxy)methyl]aniline

Database IDs

• MDL Number: MFCD09811898
• PubChem SID: 164324251
• PubChem CID: 15084981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9671603
• LogD (pH = 7.4): 1.9750907
• Log P: 1.9751928
• Molar Refractivity: 47.7756 cm^3
• Polarizability: 17.040512 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%