6-(trifluoromethyl)isoquinolin-1-amine

• ChemBase ID: 814120
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: c1cc2c(cc1C(F)(F)F)ccnc2N
• Canonical SMILES: Nc1nccc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)7-1-2-8-6(5-7)3-4-15-9(8)14/h1-5H,(H2,14,15)
• InChIKey: DPYKWKCCUGWJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)isoquinolin-1-amine
• IUPAC Traditional name: 6-(trifluoromethyl)isoquinolin-1-amine
• Synonyms: 6-(trifluoromethyl)isoquinolin-1-amine

Database IDs

• CAS Number: 1196157-31-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3047222
• LogD (pH = 7.4): 2.3016224
• Log P: 2.38843
• Molar Refractivity: 51.3389 cm^3
• Polarizability: 19.077803 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%