1 2D Structure

2D Structure

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 Formula	C₁₁H₈F₃N₃O₂
Molecular Weight	271.19 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	63.6
Heavy Atom Count	19
Formal Charge	0
Complexity	345
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 916975-92-3