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Also known as: 916975-92-3, 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]-1h-imidazole, 1h-imidazole, 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]-, 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole, Ec 700-566-5, 4-methyl-1-(3-nitro-5-trifluoromethyl-phenyl)-1h-imidazole
Molecular Formula
C11H8F3N3O2
Molecular Weight
271.19  g/mol
InChI Key
JMLCVCGQBRZYOZ-UHFFFAOYSA-N
FDA UNII
BR76KC6BSK

CAS 916975-92-3
1 2D Structure

CAS 916975-92-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
2.1.2 InChI
InChI=1S/C11H8F3N3O2/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19/h2-6H,1H3
2.1.3 InChI Key
JMLCVCGQBRZYOZ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)[N+](=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
BR76KC6BSK
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 916975-92-3

2. 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]-1h-imidazole

3. 1h-imidazole, 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]-

4. 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole

5. Ec 700-566-5

6. 4-methyl-1-(3-nitro-5-trifluoromethyl-phenyl)-1h-imidazole

7. Br76kc6bsk

8. Schembl1505909

9. Dtxsid80589949

10. Amy22021

11. Akos016013452

12. 1h-imidazole, 4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]

2.4 Create Date
2007-11-14
3 Chemical and Physical Properties
Molecular Weight 271.19 g/mol
Molecular Formula C11H8F3N3O2
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area63.6
Heavy Atom Count19
Formal Charge0
Complexity345
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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