3-{4-[4-(Trifluoromethyl)pyrimidin-2-yl]homopiperazin-1-yl}propanoic acid

• Catalog: OFC874802365
• CAS: 874802-36-5
• Category: Fluorinated Pyrimidines
• Synonyms: 3-{4-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl}propanoic acid
• MDL Number: MFCD05664937

• IUPAC Name: 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propanoic acid
• InChI: InChI=1S/C13H17F3N4O2/c14-13(15,16)10-2-4-17-12(18-10)20-6-1-5-19(8-9-20)7-3-11(21)22/h2,4H,1,3,5-9H2,(H,21,22)
• InChI Key: XWSHYQQHJHLYCP-UHFFFAOYSA-N
• Isomeric SMILES: C1CN(CCN(C1)C2=NC=CC(=N2)C(F)(F)F)CCC(=O)O

• Molecular Formula: C13H17F3N4O2
• Molecular Weight: 318.29

• XLogP3-AA: -1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 318.13036028 g/mol
• Monoisotopic Mass: 318.13036028 g/mol
• Topological Polar Surface Area: 69.6Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 381