3-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)aniline

• ChemBase ID: 47858
• Molecular Formular: C15H15FN2
• Molecular Mass: 242.2914032
• Monoisotopic Mass: 242.12192671
• SMILES: N1(c2c(cc(cc2)N)F)Cc2c(CC1)cccc2
• Canonical SMILES: Nc1ccc(c(c1)F)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H15FN2/c16-14-9-13(17)5-6-15(14)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10,17H2
• InChIKey: ARBPHFUDGVSPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)aniline
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoroaniline
• Synonyms: 4-[3,4-Dihydro-2(1H)-isoquinolinyl]-3-fluoroaniline

Database IDs

• MDL Number: MFCD08699586
• PubChem SID: 162052621
• PubChem CID: 17609703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0701034
• LogD (pH = 7.4): 3.158179
• Log P: 3.1594272
• Molar Refractivity: 73.3256 cm^3
• Polarizability: 26.564573 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false