3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid

• ChemBase ID: 38616
• Molecular Formular: C19H16F3NO4
• Molecular Mass: 379.3298496
• Monoisotopic Mass: 379.10314266
• SMILES: C(CC(=O)O)(C(F)(F)F)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CC(C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H16F3NO4/c20-19(21,22)16(9-17(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: WCJXAGGMJPEDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid
• Synonyms: Fmoc-3-amino-4,4,4-trifluorobutyric acid

Database IDs

• MDL Number: MFCD02682449
• PubChem SID: 161001923
• PubChem CID: 22661402

CALCULATED PROPERTIES

• Acid pKa: 4.1892443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3995576
• LogD (pH = 7.4): 0.6875707
• Log P: 3.7284288
• Molar Refractivity: 89.9029 cm^3
• Polarizability: 35.08728 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