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2-aMino-3,4,6-trifluorobenzoic acid structure
2-aMino-3,4,6-trifluorobenzoic acid structure

2-aMino-3,4,6-trifluorobenzoic acid

Iupac Name:1,3-dideuteriopyrimidine-2,4-dione
CAS No.: 20666-60-8
Molecular Weight:114.1
Modify Date.: 2022-04-17 03:07
1. Names and Identifiers
1.1 Name
2-aMino-3,4,6-trifluorobenzoic acid
1.2 Synonyms

Benzoic acid, 2-amino-3,4,6-trifluoro-

1.3 CAS No.
20666-60-8
1.4 CID
23278348
1.5 Molecular Formula
C11H19N3O2 (isomer)
1.6 Inchi
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/i/hD2
1.7 InChkey
ISAKRJDGNUQOIC-ZSJDYOACSA-N
1.8 Canonical Smiles
C1=CNC(=O)NC1=O
1.9 Isomers Smiles
[2H]N1C=CC(=O)N(C1=O)[2H]
2. Properties
3.1 Precise Quality
114.04000
3.1 PSA
65.72000
3. Computational chemical data
  • Molecular Weight: 114.1g/mol
  • Molecular Formula: C11H19N3O2
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 114.039830867
  • Monoisotopic Mass: 114.039830867
  • Complexity: 161
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 58.2
  • Heavy Atom Count: 8
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 2
  • Covalently-Bonded Unit Count: 1
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2,4(1H,3H)-Pyrimidinedione-1,3-d2
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