1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole

C18H11BrF6N4O4 — CID 159694820

IUPAC1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
SMILESCc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2.C7H3BrF3NO2/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h2-6H,1H3;1-3H
InChIKeyMWWIVPMXECLLTJ-UHFFFAOYSA-N
MW541.20 g/mol
LogP6.48
Rot. Bonds3

About 1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole

1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole (PubChem CID 159694820) has the molecular formula C18H11BrF6N4O4 and a molecular weight of 541.20 g/mol. Its IUPAC name is 1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
PubChem CID159694820
Molecular FormulaC18H11BrF6N4O4
Molecular Weight541.20 g/mol
Exact Mass539.99
IUPAC Name1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
SMILESCc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2.C7H3BrF3NO2/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h2-6H,1H3;1-3H
InChIKeyMWWIVPMXECLLTJ-UHFFFAOYSA-N
XLogP6.48
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.20
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole (CID 159694820) is 1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole is Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
The InChIKey is MWWIVPMXECLLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C7H3BrF3NO2/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h2-6H,1H3;1-3H.
What are the key properties of 1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole has a molecular weight of 541.20 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 159694820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).