sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate

C16H10Br2F7N2NaO6 — CID 167640120

IUPACsodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
SMILESCOc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-].C[O-].O=[N+]([O-])c1cc(C(F)(F)F)c(Br)cc1F.[Na+]
InChIInChI=1S/C8H5BrF3NO3.C7H2BrF4NO2.CH3O.Na/c1-16-7-3-5(9)4(8(10,11)12)2-6(7)13(14)15;8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12;1-2;/h2-3H,1H3;1-2H;1H3;/q;;-1;+1
InChIKeyPBACBAHJFQZCOL-UHFFFAOYSA-N
MW642.05 g/mol
LogP2.88
Rot. Bonds3

About sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate

sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate (PubChem CID 167640120) has the molecular formula C16H10Br2F7N2NaO6 and a molecular weight of 642.05 g/mol. Its IUPAC name is sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate.

Molecular Properties

Compound Namesodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
PubChem CID167640120
Molecular FormulaC16H10Br2F7N2NaO6
Molecular Weight642.05 g/mol
Exact Mass639.87
IUPAC Namesodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
SMILESCOc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-].C[O-].O=[N+]([O-])c1cc(C(F)(F)F)c(Br)cc1F.[Na+]
InChIInChI=1S/C8H5BrF3NO3.C7H2BrF4NO2.CH3O.Na/c1-16-7-3-5(9)4(8(10,11)12)2-6(7)13(14)15;8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12;1-2;/h2-3H,1H3;1-2H;1H3;/q;;-1;+1
InChIKeyPBACBAHJFQZCOL-UHFFFAOYSA-N
XLogP2.88
TPSA118.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.05
LogP ≤ 52.88
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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Related Compounds

1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene
CID 140989597
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
CID 67469276
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid
CID 162152668
1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
CID 155692114
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299
1-bromo-2-ethoxy-5-fluoro-4-nitrobenzene
CID 13281435

Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate?
The IUPAC name of sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate (CID 167640120) is sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate.
What is the SMILES notation for sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate?
The canonical SMILES for sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate is COc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-].C[O-].O=[N+]([O-])c1cc(C(F)(F)F)c(Br)cc1F.[Na+].
What is the InChIKey of sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate?
The InChIKey is PBACBAHJFQZCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3.C7H2BrF4NO2.CH3O.Na/c1-16-7-3-5(9)4(8(10,11)12)2-6(7)13(14)15;8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12;1-2;/h2-3H,1H3;1-2H;1H3;/q;;-1;+1.
What are the key properties of sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate?
sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate has a molecular weight of 642.05 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate is sourced from PubChem (CID 167640120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).