4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydroquinolin-8-amine

• ChemBase ID: 248359
• Molecular Formular: C11H13F3N2O
• Molecular Mass: 246.2289296
• Monoisotopic Mass: 246.09799771
• SMILES: c12c(nccc1OCC(F)(F)F)C(N)CCC2
• Canonical SMILES: NC1CCCc2c1nccc2OCC(F)(F)F
• InChI: InChI=1S/C11H13F3N2O/c12-11(13,14)6-17-9-4-5-16-10-7(9)2-1-3-8(10)15/h4-5,8H,1-3,6,15H2
• InChIKey: ARVDHHVVRDCQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydroquinolin-8-amine
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydroquinolin-8-amine
• Synonyms: 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydroquinolin-8-amine

Database IDs

• PubChem SID: 164304269
• PubChem CID: 71758456

CALCULATED PROPERTIES

• Acid pKa: 19.858465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93123645
• LogD (pH = 7.4): 0.56469357
• Log P: 1.9012208
• Molar Refractivity: 56.0225 cm^3
• Polarizability: 21.214588 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.783

Product Information

• Purity: null%