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    BUILDING BLOCK

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    Chemistry

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    Also known as: 304693-66-1, 5-pyrimidinecarboxaldehyde, 2-(trifluoromethyl)-, 2-trifluoromethyl-pyrimidine-5-carbaldehyde, Mfcd08752498, 2-(trifluoromethyl)-5-pyrimidinecarboxaldehyde, Schembl347307
    Molecular Formula
    C6H3F3N2O
    Molecular Weight
    176.10  g/mol
    InChI Key
    GAUDQBASERVUGM-UHFFFAOYSA-N
    CAS 304693-66-1
    1 2D Structure

    CAS 304693-66-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(trifluoromethyl)pyrimidine-5-carbaldehyde
    2.1.2 InChI
    InChI=1S/C6H3F3N2O/c7-6(8,9)5-10-1-4(3-12)2-11-5/h1-3H
    2.1.3 InChI Key
    GAUDQBASERVUGM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=NC(=N1)C(F)(F)F)C=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 304693-66-1

    2. 5-pyrimidinecarboxaldehyde, 2-(trifluoromethyl)-

    3. 2-trifluoromethyl-pyrimidine-5-carbaldehyde

    4. Mfcd08752498

    5. 2-(trifluoromethyl)-5-pyrimidinecarboxaldehyde

    6. Schembl347307

    7. Dtxsid50590789

    8. Zinc26423814

    9. Akos005208042

    10. Ab48916

    11. Cs-w019660

    12. Ss-4929

    13. 2-trifluoromethylpyrimidine-5-carbaldehyde

    14. Sy027420

    15. 2-trifluoromethyl-5-pyrimidinecarboxaldehyde

    16. Db-010222

    17. Am20090424

    18. Ft-0758960

    19. J-506677

    20. 2-(trifluoromethyl)pyrimidine-5-carboxaldehyde

    2.3 Create Date
    2007-11-16
    3 Chemical and Physical Properties
    Molecular Weight 176.10 g/mol
    Molecular Formula C6H3F3N2O
    XLogP30.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count1
    Exact Mass176.01974721 g/mol
    Monoisotopic Mass176.01974721 g/mol
    Topological Polar Surface Area42.8 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity163
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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