[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methanamine hydrochloride

• ChemBase ID: 815548
• Molecular Formular: C7H9ClF3N3O
• Molecular Mass: 243.6140696
• Monoisotopic Mass: 243.03862426
• SMILES: Cl.C(N)c1nc(ccn1)OCC(F)(F)F
• Canonical SMILES: NCc1nccc(n1)OCC(F)(F)F.Cl
• InChI: InChI=1S/C7H8F3N3O.ClH/c8-7(9,10)4-14-6-1-2-12-5(3-11)13-6;/h1-2H,3-4,11H2;1H
• InChIKey: IXETXPFOBZISFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methanamine hydrochloride
• Synonyms: (4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1196154-15-0

CALCULATED PROPERTIES

• Acid pKa: 19.825483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1294984
• LogD (pH = 7.4): 0.55432165
• Log P: 1.022731
• Molar Refractivity: 42.9332 cm^3
• Polarizability: 15.8161 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%