4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]benzamide

• ChemBase ID: 757509
• Molecular Formular: C14H12F3N3O
• Molecular Mass: 295.2597896
• Monoisotopic Mass: 295.09324668
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H12F3N3O/c15-14(16,17)7-5-11-6-8-19-13(20-11)10-3-1-9(2-4-10)12(18)21/h1-4,6,8H,5,7H2,(H2,18,21)
• InChIKey: KAEDXNPXKSFCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]benzamide
• IUPAC Traditional name: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]benzamide
• Synonyms: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5415645
• LogD (pH = 7.4): 2.541833
• Log P: 2.5418365
• Molar Refractivity: 81.8145 cm^3
• Polarizability: 26.367237 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.32
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 4