1-(4-fluorophenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 17412
• Molecular Formular: C15H20FNO
• Molecular Mass: 249.3238032
• Monoisotopic Mass: 249.15289249
• SMILES: C1(C2C(CCN1)(CCCC2)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1NCCC2(C1CCCC2)O
• InChI: InChI=1S/C15H20FNO/c16-12-6-4-11(5-7-12)14-13-3-1-2-8-15(13,18)9-10-17-14/h4-7,13-14,17-18H,1-3,8-10H2
• InChIKey: DQJVTBCKCFMOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-octahydro-1H-isoquinolin-4a-ol
• Synonyms: 1-(4-Fluoro-phenyl)-octahydro-isoquinolin-4a-ol

Database IDs

• MDL Number: MFCD04155749
• PubChem SID: 160980719
• PubChem CID: 3161668

CALCULATED PROPERTIES

• Acid pKa: 14.452219
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.78866786
• LogD (pH = 7.4): 0.55353844
• Log P: 2.3153887
• Molar Refractivity: 69.2943 cm^3
• Polarizability: 27.236248 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false