methyl({2-[2-(trifluoromethyl)phenoxy]ethyl})amine

• ChemBase ID: 15320
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(c1c(OCCNC)cccc1)(F)(F)F
• Canonical SMILES: CNCCOc1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H12F3NO/c1-14-6-7-15-9-5-3-2-4-8(9)10(11,12)13/h2-5,14H,6-7H2,1H3
• InChIKey: LCZNLBWWFAZBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[2-(trifluoromethyl)phenoxy]ethyl})amine
• IUPAC Traditional name: methyl({2-[2-(trifluoromethyl)phenoxy]ethyl})amine
• Synonyms: N-Methyl-2-[2-(trifluoromethyl)phenoxy]-1-ethanamine

Database IDs

• MDL Number: MFCD06248503
• PubChem SID: 160978627
• PubChem CID: 26188567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8377732
• LogD (pH = 7.4): 0.2882955
• Log P: 2.3290195
• Molar Refractivity: 51.2193 cm^3
• Polarizability: 19.162807 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false