1-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinoxaline

• ChemBase ID: 285458
• Molecular Formular: C10H11F3N2
• Molecular Mass: 216.2029496
• Monoisotopic Mass: 216.08743302
• SMILES: N1(c2c(NCC1)cccc2)CC(F)(F)F
• Canonical SMILES: FC(CN1CCNc2c1cccc2)(F)F
• InChI: InChI=1S/C10H11F3N2/c11-10(12,13)7-15-6-5-14-8-3-1-2-4-9(8)15/h1-4,14H,5-7H2
• InChIKey: LKBTZOXDQGVLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinoxaline
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoxaline
• Synonyms: 1-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinoxaline

Database IDs

• MDL Number: MFCD12798954
• PubChem SID: 180670989
• PubChem CID: 56828564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3103619
• LogD (pH = 7.4): 2.3372848
• Log P: 2.337639
• Molar Refractivity: 54.1615 cm^3
• Polarizability: 18.553667 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.635

Product Information

• Purity: 95%