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    CAS 162012-67-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 162012-67-1, 4-(3-chloro-4-fluorophenylamino)-7-fluoro-6-nitroquninazoline, 4-quinazolinamine, n-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitro-, Mfcd09998825, N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitro-4-quinazolinamine, 4-[(3-chloro-4-fluorophenyl)amino]-7-fluoro-6-nitroquinazoline
    Molecular Formula
    C14H7ClF2N4O2
    Molecular Weight
    336.68  g/mol
    InChI Key
    CJOJDNRJDBWZKM-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine
    2.1.2 InChI
    InChI=1S/C14H7ClF2N4O2/c15-9-3-7(1-2-10(9)16)20-14-8-4-13(21(22)23)11(17)5-12(8)18-6-19-14/h1-6H,(H,18,19,20)
    2.1.3 InChI Key
    CJOJDNRJDBWZKM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1NC2=NC=NC3=CC(=C(C=C32)[N+](=O)[O-])F)Cl)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 162012-67-1

    2. 4-(3-chloro-4-fluorophenylamino)-7-fluoro-6-nitroquninazoline

    3. 4-quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitro-

    4. Mfcd09998825

    5. N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitro-4-quinazolinamine

    6. 4-[(3-chloro-4-fluorophenyl)amino]-7-fluoro-6-nitroquinazoline

    7. (3-chloro-4-fluoro-phenyl)-(7-fluoro-6-nitro-quinazolin-4-yl)-amine

    8. Schembl25241

    9. Amy6970

    10. Dtxsid60442902

    11. Bcp08568

    12. Cs-m0991

    13. N-(3-chloro-4-fluoro-phenyl)-7-fluoro-6-nitro-quinazolin-4-amine

    14. Zinc38540701

    15. Akos015917847

    16. Akos034830279

    17. Pb34506

    18. Ac-27054

    19. As-11445

    20. Sy028080

    21. Ft-0687659

    22. A810325

    23. 4-(3-chloro-4-fluorophenyl)amino-6-nitro-7-fluoroquinazoline

    24. 6-nitro-4-(3-chloro-4-fluorophenylamino)-7-fluoro-quinazoline

    25. 4-[(3-chloro-4-fluoro-phenyl)amino]-7-fluoro-6-nitro-quinazoline

    26. 4-[(3-chloro-4-fluorophenyl)amino]-6-nitro-7-fluoro-quinazoline

    27. 4-[(3-chloro-4-fluorophenyl)amino]-6-nitro-7-fluoroquinazoline

    28. N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazoline-4-amine

    29. (3-chloro-4-fluoro-phenyl)-(7-fluoro-6-nitro-quinazoline-4-yl)-amine

    30. (3-chloro-4-fluorophenyl)(7-fluoro-6-nitroquinazolin-4-yl)amine

    31. 4-(3-chloro-4-fluoro-phenylamino)-7-fluoro-6-nitroquninazoline

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 336.68 g/mol
    Molecular Formula C14H7ClF2N4O2
    XLogP34.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count2
    Exact Mass336.0225595 g/mol
    Monoisotopic Mass336.0225595 g/mol
    Topological Polar Surface Area83.6 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity442
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1