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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

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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: C_₁₁H_₁₉N_₃O_₂
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Precise Quality

3.Computational chemical data

4.Recommended Suppliers