1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide

C48H38BrF15IN9O6 — CID 162236557

IUPAC1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide
SMILESCC1=CCC=N1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.FC(F)(F)c1ccccc1.I.O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1.O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3BrF3NO2.C7H4F3NO2.C7H5F3.C5H7N.HI/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14;8-7(9,10)5-2-1-3-6(4-5)11(12)13;8-7(9,10)6-4-2-1-3-5-6;1-5-3-2-4-6-5;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;1-4H;1-5H;3-4H,2H2,1H3;1H
InChIKeyQRWLFEYDFLNIRN-UHFFFAOYSA-N
MW1328.67 g/mol
LogP16.57
Rot. Bonds5

About 1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide

1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide (PubChem CID 162236557) has the molecular formula C48H38BrF15IN9O6 and a molecular weight of 1328.67 g/mol. Its IUPAC name is 1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide.

Molecular Properties

Compound Name1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide
PubChem CID162236557
Molecular FormulaC48H38BrF15IN9O6
Molecular Weight1328.67 g/mol
Exact Mass1327.09
IUPAC Name1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide
SMILESCC1=CCC=N1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.FC(F)(F)c1ccccc1.I.O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1.O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3BrF3NO2.C7H4F3NO2.C7H5F3.C5H7N.HI/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14;8-7(9,10)5-2-1-3-6(4-5)11(12)13;8-7(9,10)6-4-2-1-3-5-6;1-5-3-2-4-6-5;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;1-4H;1-5H;3-4H,2H2,1H3;1H
InChIKeyQRWLFEYDFLNIRN-UHFFFAOYSA-N
XLogP16.57
TPSA203.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.67
LogP ≤ 516.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide?
The IUPAC name of 1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide (CID 162236557) is 1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide.
What is the SMILES notation for 1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide?
The canonical SMILES for 1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide is CC1=CCC=N1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.FC(F)(F)c1ccccc1.I.O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1.O=[N+]([O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide?
The InChIKey is QRWLFEYDFLNIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3BrF3NO2.C7H4F3NO2.C7H5F3.C5H7N.HI/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14;8-7(9,10)5-2-1-3-6(4-5)11(12)13;8-7(9,10)6-4-2-1-3-5-6;1-5-3-2-4-6-5;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;1-4H;1-5H;3-4H,2H2,1H3;1H.
What are the key properties of 1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide?
1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide has a molecular weight of 1328.67 g/mol, XLogP of 16.57, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide is sourced from PubChem (CID 162236557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).