2-Chloro-4-[(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile

• Catalog: OFC389606513
• CAS: 389606-51-3
• Category: Fluorinated Pyrimidines
• MDL Number: MFCD23697507

• IUPAC Name: 2-chloro-4-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
• InChI: InChI=1S/C7H4ClF3N4/c8-6-13-2-4(1-12)5(15-6)14-3-7(9,10)11/h2H,3H2,(H,13,14,15)
• InChI Key: CTKRVIHFYPWMFX-UHFFFAOYSA-N
• Isomeric SMILES: C1=C(C(=NC(=N1)Cl)NCC(F)(F)F)C#N
• EC Number: 800-175-0

• Molecular Formula: C7H4ClF3N4
• Molecular Weight: 236.58

• XLogP3-AA: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 236.0076583 g/mol
• Monoisotopic Mass: 236.0076583 g/mol
• Topological Polar Surface Area: 61.6Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 261