4-(3-hydroxy-3-methylbutyl)-N-(3,3,3-trifluoropropyl)benzamide

• ChemBase ID: 475656
• Molecular Formular: C15H20F3NO2
• Molecular Mass: 303.3200096
• Monoisotopic Mass: 303.14461355
• SMILES: C(CCNC(=O)c1ccc(cc1)CCC(O)(C)C)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCC(F)(F)F
• InChI: InChI=1S/C15H20F3NO2/c1-14(2,21)8-7-11-3-5-12(6-4-11)13(20)19-10-9-15(16,17)18/h3-6,21H,7-10H2,1-2H3,(H,19,20)
• InChIKey: YKTUWFXJZWCZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-(3,3,3-trifluoropropyl)benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-(3,3,3-trifluoropropyl)benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-(3,3,3-trifluoropropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97989
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4931135
• LogD (pH = 7.4): 2.4931138
• Log P: 2.4931138
• Molar Refractivity: 75.1639 cm^3
• Polarizability: 27.723335 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.4
• LOG S: -3.46
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7