2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)aniline

• ChemBase ID: 19715
• Molecular Formular: C11H15F3N2O
• Molecular Mass: 248.2448096
• Monoisotopic Mass: 248.11364777
• SMILES: C(c1cc(c(cc1)OCCN(C)C)N)(F)(F)F
• Canonical SMILES: CN(CCOc1ccc(cc1N)C(F)(F)F)C
• InChI: InChI=1S/C11H15F3N2O/c1-16(2)5-6-17-10-4-3-8(7-9(10)15)11(12,13)14/h3-4,7H,5-6,15H2,1-2H3
• InChIKey: QPDDGJVGQBJBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)aniline
• Synonyms: 2-[2-(Dimethylamino)ethoxy]-5-(trifluoromethyl)-aniline

Database IDs

• MDL Number: MFCD08687607
• PubChem SID: 160983022
• PubChem CID: 26189342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2095705
• LogD (pH = 7.4): 0.46623644
• Log P: 1.8831416
• Molar Refractivity: 61.2144 cm^3
• Polarizability: 22.14648 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false