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2-(2,6-Difluorophenyl)-2-fluoroacetic acid structure
2-(2,6-Difluorophenyl)-2-fluoroacetic acid structure

2-(2,6-Difluorophenyl)-2-fluoroacetic acid

Iupac Name:7-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CAS No.: 1823807-74-4
Molecular Weight:346.427
Modify Date.: 2021-08-10 20:18
1. Names and Identifiers
1.1 Name
2-(2,6-Difluorophenyl)-2-fluoroacetic acid
1.2 Synonyms

AKOS017920495

1.3 CAS No.
1823807-74-4
1.4 CID
121207765
1.5 Molecular Formula
C11H13NO2 (isomer)
1.6 Inchi
InChI=1S/C19H26N2O4/c1-18(2,3)25-17(24)21-12-19(13-21)11-20(10-15(19)16(22)23)9-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,22,23)
1.7 InChkey
OVYBWRQPZUHUFX-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)(C)OC(=O)N1CC2(C1)CN(CC2C(=O)O)CC3=CC=CC=C3
1.9 Isomers Smiles
CC(C)(C)OC(=O)N1CC2(C1)CN(CC2C(=O)O)CC3=CC=CC=C3
2. Computational chemical data
  • Molecular Weight: 346.427g/mol
  • Molecular Formula: C11H13NO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: -0.4
  • Exact Mass: 346.18925731
  • Monoisotopic Mass: 346.18925731
  • Complexity: 516
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 70.1
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAABYAWAAAAAwAAAAAAAAAAABAAAAHgAACAAAD0TBmAQyCIMABgCIAiDSGACCAAAgAAAIiAEIBIgIIDqA0RGMYAhmhgCIiAc0gAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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6-benzyl-2-(tert-butoxycarbonyl)-2,6-diazaspiro[3.4]octane-8-carboxylic acid
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/11/25
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