N-methyl-2-(trifluoromethyl)quinazolin-4-amine

• ChemBase ID: 45077
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: c1(nc(c2c(n1)cccc2)NC)C(F)(F)F
• Canonical SMILES: CNc1nc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c1-14-8-6-4-2-3-5-7(6)15-9(16-8)10(11,12)13/h2-5H,1H3,(H,14,15,16)
• InChIKey: IPHDZBOXSCMXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(trifluoromethyl)quinazolin-4-amine
• IUPAC Traditional name: N-methyl-2-(trifluoromethyl)quinazolin-4-amine
• Synonyms: N-Methyl-2-(trifluoromethyl)-4-quinazolinamine

Database IDs

• MDL Number: MFCD08762128
• PubChem SID: 162049840
• PubChem CID: 21003228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1903815
• LogD (pH = 7.4): 3.1904023
• Log P: 3.1904027
• Molar Refractivity: 54.9424 cm^3
• Polarizability: 20.086155 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 144 °C; 143-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%