2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4,4-difluorobutanoic acid

• ChemBase ID: 811158
• Molecular Formular: C19H17F2NO4
• Molecular Mass: 361.3393864
• Monoisotopic Mass: 361.11256447
• SMILES: C(=O)(C(CC(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: FC(CC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)F
• InChI: InChI=1S/C19H17F2NO4/c20-17(21)9-16(18(23)24)22-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17H,9-10H2,(H,22,25)(H,23,24)
• InChIKey: AYIZPDXXYIFMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4,4-difluorobutanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-difluorobutanoic acid
• Synonyms: 2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4,4-DIFLUORO-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9873137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9034826
• LogD (pH = 7.4): 0.25884607
• Log P: 3.425148
• Molar Refractivity: 88.8407 cm^3
• Polarizability: 35.285015 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%