2-[4-nitro-2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 66281
• Molecular Formular: C16H13F3N2O2
• Molecular Mass: 322.2818296
• Monoisotopic Mass: 322.09291233
• SMILES: C1N(CCc2ccccc12)c1c(cc(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H13F3N2O2/c17-16(18,19)14-9-13(21(22)23)5-6-15(14)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2
• InChIKey: ZODVADWLYRCYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-nitro-2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[4-nitro-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[4-Nitro-2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 914348-89-3
• MDL Number: MFCD04117873
• PubChem SID: 162032020
• PubChem CID: 45036829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.663484
• LogD (pH = 7.4): 4.663484
• Log P: 4.663484
• Molar Refractivity: 80.703 cm^3
• Polarizability: 28.756098 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%