1-(4-(Trifluoromethyl)pyrimidin-2-yl)-1,4-diazepane

• Catalog: OFC238403480-2
• CAS: 238403-48-0
• Category: Fluorinated Pyrimidines
• Synonyms: 1-[4-(trifluoromethyl)pyrimidin-2-yl]homopiperazine
• Purity: 95%
• MDL Number: MFCD00728997

• IUPAC Name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• InChI: InChI=1S/C10H13F3N4/c11-10(12,13)8-2-4-15-9(16-8)17-6-1-3-14-5-7-17/h2,4,14H,1,3,5-7H2
• InChI Key: XVAZHAVSZFQOOQ-UHFFFAOYSA-N
• Isomeric SMILES: C1CNCCN(C1)C2=NC=CC(=N2)C(F)(F)F
• EC Number: 670-654-5

• Molecular Formula: C10H13F3N4
• Molecular Weight: 246.23
• Storage: Inert atmosphere, 2-8°C

• XLogP3-AA: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 246.10923092 g/mol
• Monoisotopic Mass: 246.10923092 g/mol
• Topological Polar Surface Area: 41Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246