2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinolin-5-amine

• ChemBase ID: 246014
• Molecular Formular: C11H13F3N2
• Molecular Mass: 230.2295296
• Monoisotopic Mass: 230.10308309
• SMILES: C(CN1Cc2c(CC1)c(N)ccc2)(F)(F)F
• Canonical SMILES: Nc1cccc2c1CCN(C2)CC(F)(F)F
• InChI: InChI=1S/C11H13F3N2/c12-11(13,14)7-16-5-4-9-8(6-16)2-1-3-10(9)15/h1-3H,4-7,15H2
• InChIKey: AGJVNWUVONCETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
• IUPAC Traditional name: 2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-amine
• Synonyms: 2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinolin-5-amine

Database IDs

• MDL Number: MFCD12778186
• PubChem SID: 164301924
• PubChem CID: 61014391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0744731
• LogD (pH = 7.4): 2.0806224
• Log P: 2.0807014
• Molar Refractivity: 58.0608 cm^3
• Polarizability: 20.638233 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.827

Product Information

• Purity: 95%