1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C28H28BBr2F6IN4O2 — CID 161118702

IUPAC1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1Br.Cn1nccc1B1OC(C)(C)C(C)(C)O1.FC(F)(F)c1ccc(Br)c(I)c1
InChIInChI=1S/C11H8BrF3N2.C10H17BN2O2.C7H3BrF3I/c1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;8-5-2-1-4(3-6(5)12)7(9,10)11/h2-6H,1H3;6-7H,1-5H3;1-3H
InChIKeyUKQVWHWYVNFGQA-UHFFFAOYSA-N
MW864.07 g/mol
LogP8.66
Rot. Bonds2

About 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161118702) has the molecular formula C28H28BBr2F6IN4O2 and a molecular weight of 864.07 g/mol. Its IUPAC name is 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID161118702
Molecular FormulaC28H28BBr2F6IN4O2
Molecular Weight864.07 g/mol
Exact Mass861.96
IUPAC Name1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1Br.Cn1nccc1B1OC(C)(C)C(C)(C)O1.FC(F)(F)c1ccc(Br)c(I)c1
InChIInChI=1S/C11H8BrF3N2.C10H17BN2O2.C7H3BrF3I/c1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;8-5-2-1-4(3-6(5)12)7(9,10)11/h2-6H,1H3;6-7H,1-5H3;1-3H
InChIKeyUKQVWHWYVNFGQA-UHFFFAOYSA-N
XLogP8.66
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.07
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
CID 87302327
5-[2-Bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid
CID 157115335
2-Bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157275260
3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
CID 172933040
4-Bromo-1-methyl-3-phenylpyrazole;1-methyl-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160266379

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161118702) is 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1nccc1-c1cc(C(F)(F)F)ccc1Br.Cn1nccc1B1OC(C)(C)C(C)(C)O1.FC(F)(F)c1ccc(Br)c(I)c1.
What is the InChIKey of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is UKQVWHWYVNFGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2.C10H17BN2O2.C7H3BrF3I/c1-17-10(4-5-16-17)8-6-7(11(13,14)15)2-3-9(8)12;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;8-5-2-1-4(3-6(5)12)7(9,10)11/h2-6H,1H3;6-7H,1-5H3;1-3H.
What are the key properties of 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 864.07 g/mol, XLogP of 8.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161118702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).