1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene

C28H22BBrF6N2O8 — CID 159135339

IUPAC1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.COc1ccc(B(O)O)cc1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO3.C7H9BO3.C7H3BrF3NO2/c1-21-11-5-2-9(3-6-11)12-7-4-10(18(19)20)8-13(12)14(15,16)17;1-11-7-4-2-6(3-5-7)8(9)10;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h2-8H,1H3;2-5,9-10H,1H3;1-3H
InChIKeyKHKNOCGUECGAKN-UHFFFAOYSA-N
MW719.19 g/mol
LogP7.04
Rot. Bonds6

About 1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene

1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 159135339) has the molecular formula C28H22BBrF6N2O8 and a molecular weight of 719.19 g/mol. Its IUPAC name is 1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene
PubChem CID159135339
Molecular FormulaC28H22BBrF6N2O8
Molecular Weight719.19 g/mol
Exact Mass718.06
IUPAC Name1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.COc1ccc(B(O)O)cc1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO3.C7H9BO3.C7H3BrF3NO2/c1-21-11-5-2-9(3-6-11)12-7-4-10(18(19)20)8-13(12)14(15,16)17;1-11-7-4-2-6(3-5-7)8(9)10;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h2-8H,1H3;2-5,9-10H,1H3;1-3H
InChIKeyKHKNOCGUECGAKN-UHFFFAOYSA-N
XLogP7.04
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.19
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926
4-bromo-1-(4-methoxyphenyl)-2-(trifluoromethyl)benzene
CID 164894616
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
1-bromo-4-nitro-2-(trifluoromethyl)benzene;4-pyridin-3-yl-3-(trifluoromethyl)aniline
CID 161377487
6-[4-nitro-2-(trifluoromethyl)phenyl]-1H-indazole
CID 174839288
N-[2-(4-methoxyphenyl)-5-nitrophenyl]acetamide
CID 102103939
3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine;2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(4-fluorophenyl)-6-methyl-5-nitropyridine;(4-fluorophenyl)boronic acid
CID 160784376
[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
CID 15536459
(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate
CID 159471385
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethyl)benzoic acid
CID 67974824

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene (CID 159135339) is 1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene is COc1ccc(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.COc1ccc(B(O)O)cc1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is KHKNOCGUECGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3.C7H9BO3.C7H3BrF3NO2/c1-21-11-5-2-9(3-6-11)12-7-4-10(18(19)20)8-13(12)14(15,16)17;1-11-7-4-2-6(3-5-7)8(9)10;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h2-8H,1H3;2-5,9-10H,1H3;1-3H.
What are the key properties of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene?
1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 719.19 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 159135339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).