2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3-fluorobenzoate

• ChemBase ID: 60655
• Molecular Formular: C19H18FNO2
• Molecular Mass: 311.3501232
• Monoisotopic Mass: 311.13215704
• SMILES: C1(=CC(Nc2c1cc(OC(=O)c1cc(F)ccc1)cc2)(C)C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)Oc1ccc2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C19H18FNO2/c1-12-11-19(2,3)21-17-8-7-15(10-16(12)17)23-18(22)13-5-4-6-14(20)9-13/h4-11,21H,1-3H3
• InChIKey: HQPJEZKOVWECFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 3-fluorobenzoate
• IUPAC Traditional name: 2,2,4-trimethyl-1H-quinolin-6-yl 3-fluorobenzoate
• Synonyms: 2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl 3-fluorobenzoate

Database IDs

• MDL Number: MFCD03225381
• PubChem SID: 162026396
• PubChem CID: 946374

CALCULATED PROPERTIES

• Acid pKa: 19.264606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5891476
• LogD (pH = 7.4): 4.60761
• Log P: 4.6078506
• Molar Refractivity: 90.4833 cm^3
• Polarizability: 33.416553 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false