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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