2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 125332
• Molecular Formular: C11H14F3NO2
• Molecular Mass: 249.2295696
• Monoisotopic Mass: 249.09766335
• SMILES: FC(F)(F)c1cc(OC)c(cc1OC)CCN
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)C(F)(F)F
• InChI: InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3
• InChIKey: LYXGNMLWYONZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2C-tfm
• Synonyms: 2C-TFM

Database IDs

• CAS Number: 159277-08-4
• PubChem SID: 162219682
• PubChem CID: 10399795
• CHEMBL: 136354
• Chemspider ID: 8575233
• Wikipedia Title: 2C-TFM

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0528673
• LogD (pH = 7.4): -0.25914478
• Log P: 1.9501814
• Molar Refractivity: 58.1865 cm^3
• Polarizability: 21.655619 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 °C (hydrochloride)