(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 809117
• Molecular Formular: C24H18F3NO4
• Molecular Mass: 441.3992296
• Monoisotopic Mass: 441.11879272
• SMILES: [C@H](C(=O)O)(c1c(cccc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@H](c1ccccc1C(F)(F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H18F3NO4/c25-24(26,27)20-12-6-5-11-18(20)21(22(29)30)28-23(31)32-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21H,13H2,(H,28,31)(H,29,30)/t21-/m1/s1
• InChIKey: DMTFGKGIANTPRI-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: (R)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}[2-(trifluoromethyl)phenyl]acetic acid
• Synonyms: (R)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(2-TRIFLUOROMETHYL-PHENYL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8622277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.648709
• LogD (pH = 7.4): 2.05813
• Log P: 5.2908306
• Molar Refractivity: 110.4148 cm^3
• Polarizability: 42.73129 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%