ethyl 2-{methyl[2-(trifluoromethyl)quinazolin-4-yl]amino}acetate

• ChemBase ID: 54269
• Molecular Formular: C14H14F3N3O2
• Molecular Mass: 313.2750696
• Monoisotopic Mass: 313.10381136
• SMILES: c1ccc2c(c1)c(nc(n2)C(F)(F)F)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1nc(nc2c1cccc2)C(F)(F)F)C
• InChI: InChI=1S/C14H14F3N3O2/c1-3-22-11(21)8-20(2)12-9-6-4-5-7-10(9)18-13(19-12)14(15,16)17/h4-7H,3,8H2,1-2H3
• InChIKey: IEVIMBPMVFZFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{methyl[2-(trifluoromethyl)quinazolin-4-yl]amino}acetate
• IUPAC Traditional name: ethyl 2-{methyl[2-(trifluoromethyl)quinazolin-4-yl]amino}acetate
• Synonyms: [Methyl-(2-trifluoromethyl-quinazolin-4-yl)-amino] -acetic acid ethyl ester

Database IDs

• MDL Number: MFCD15142795
• PubChem SID: 162059032
• PubChem CID: 56604803

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7960415
• LogD (pH = 7.4): 3.7960415
• Log P: 3.7960415
• Molar Refractivity: 74.7795 cm^3
• Polarizability: 28.264023 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%