4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 101588
• Molecular Formular: C14H12F3N3O2
• Molecular Mass: 311.2591896
• Monoisotopic Mass: 311.0881613
• SMILES: C(c1nc(nc(c1)c1cc2c(OCCCO2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1nc(cc(n1)c1ccc2c(c1)OCCCO2)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O2/c15-14(16,17)12-7-9(19-13(18)20-12)8-2-3-10-11(6-8)22-5-1-4-21-10/h2-3,6-7H,1,4-5H2,(H2,18,19,20)
• InChIKey: NISKCTNAMXUPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-(trifluoromethyl)-2-pyrimidinamine

Database IDs

• CAS Number: 519056-64-5
• MDL Number: MFCD02678169
• PubChem SID: 162088355
• PubChem CID: 2811082

CALCULATED PROPERTIES

• Acid pKa: 16.064955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7690558
• LogD (pH = 7.4): 2.769457
• Log P: 2.7694623
• Molar Refractivity: 73.5574 cm^3
• Polarizability: 27.88054 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%