1-[(dimethylamino)(2-fluorophenyl)methyl]naphthalen-2-ol

• ChemBase ID: 60120
• Molecular Formular: C19H18FNO
• Molecular Mass: 295.3507232
• Monoisotopic Mass: 295.13724242
• SMILES: c1ccc2c(c1)c(c(cc2)O)C(N(C)C)c1c(cccc1)F
• Canonical SMILES: CN(C(c1c(O)ccc2c1cccc2)c1ccccc1F)C
• InChI: InChI=1S/C19H18FNO/c1-21(2)19(15-9-5-6-10-16(15)20)18-14-8-4-3-7-13(14)11-12-17(18)22/h3-12,19,22H,1-2H3
• InChIKey: JNTFIELVHJRPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethylamino)(2-fluorophenyl)methyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(dimethylamino)(2-fluorophenyl)methyl]naphthalen-2-ol
• Synonyms: 1-[(Dimethylamino)(2-fluorophenyl)methyl]-2-naphthol

Database IDs

• MDL Number: MFCD19103267
• PubChem SID: 162025861
• PubChem CID: 53216175

CALCULATED PROPERTIES

• Acid pKa: 7.8718376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7489401
• LogD (pH = 7.4): 3.4322994
• Log P: 3.7650511
• Molar Refractivity: 87.531 cm^3
• Polarizability: 34.76302 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false