3-methoxy-N-(2,2,2-trifluoroethyl)aniline

• ChemBase ID: 118008
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(CNc1cc(OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)NCC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-14-8-4-2-3-7(5-8)13-6-9(10,11)12/h2-5,13H,6H2,1H3
• InChIKey: KVBSCPYTIJHXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-(2,2,2-trifluoroethyl)aniline
• IUPAC Traditional name: 3-methoxy-N-(2,2,2-trifluoroethyl)aniline
• Synonyms: (3-methoxyphenyl)(2,2,2-trifluoroethyl)amine

Database IDs

• CAS Number: 62351-58-0
• MDL Number: MFCD11154204
• PubChem SID: 162091125
• PubChem CID: 23236498

CALCULATED PROPERTIES

• Acid pKa: 15.101798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2434385
• LogD (pH = 7.4): 2.2434487
• Log P: 2.243449
• Molar Refractivity: 48.1651 cm^3
• Polarizability: 17.030224 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.30876

Product Information

• Purity: 95+%