2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid

• ChemBase ID: 38614
• Molecular Formular: C19H16F3NO4
• Molecular Mass: 379.3298496
• Monoisotopic Mass: 379.10314266
• SMILES: C(CC(F)(F)F)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)CC(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H16F3NO4/c20-19(21,22)9-16(17(24)25)23-18(26)27-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,23,26)(H,24,25)
• InChIKey: CHNDOSLXDQUFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid
• Synonyms: Fmoc-2-amino-4,4,4-trifluorobutyric acid

Database IDs

• MDL Number: MFCD02682447
• PubChem SID: 161001921
• PubChem CID: 46737291

CALCULATED PROPERTIES

• Acid pKa: 3.8970385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1907234
• LogD (pH = 7.4): 0.5561015
• Log P: 3.799945
• Molar Refractivity: 89.7304 cm^3
• Polarizability: 35.086796 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false