[2-nitro-6-(trifluoromethoxy)phenyl]boronic acid

C7H5BF3NO5 — CID 171028781

IUPAC[2-nitro-6-(trifluoromethoxy)phenyl]boronic acid
SMILESO=[N+]([O-])c1cccc(OC(F)(F)F)c1B(O)O
InChIInChI=1S/C7H5BF3NO5/c9-7(10,11)17-5-3-1-2-4(12(15)16)6(5)8(13)14/h1-3,13-14H
InChIKeyXUPIIEONYJFOEV-UHFFFAOYSA-N
MW250.92 g/mol
LogP0.17
Rot. Bonds3

About [2-nitro-6-(trifluoromethoxy)phenyl]boronic acid

[2-nitro-6-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 171028781) has the molecular formula C7H5BF3NO5 and a molecular weight of 250.92 g/mol. Its IUPAC name is [2-nitro-6-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-nitro-6-(trifluoromethoxy)phenyl]boronic acid
PubChem CID171028781
Molecular FormulaC7H5BF3NO5
Molecular Weight250.92 g/mol
Exact Mass251.02
IUPAC Name[2-nitro-6-(trifluoromethoxy)phenyl]boronic acid
SMILESO=[N+]([O-])c1cccc(OC(F)(F)F)c1B(O)O
InChIInChI=1S/C7H5BF3NO5/c9-7(10,11)17-5-3-1-2-4(12(15)16)6(5)8(13)14/h1-3,13-14H
InChIKeyXUPIIEONYJFOEV-UHFFFAOYSA-N
XLogP0.17
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.92
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene
CID 170837030
1-iodo-2-nitro-3-(trifluoromethoxy)benzene
CID 118807896
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 19836380
2-[[2-nitro-6-(trifluoromethoxy)phenyl]methoxy]pyridine
CID 144783794
[2-(trifluoromethoxy)phenyl]boronic acid
CID 2777204
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794
4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
CID 19852464

Frequently Asked Questions

What is the IUPAC name of [2-nitro-6-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [2-nitro-6-(trifluoromethoxy)phenyl]boronic acid (CID 171028781) is [2-nitro-6-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-nitro-6-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [2-nitro-6-(trifluoromethoxy)phenyl]boronic acid is O=[N+]([O-])c1cccc(OC(F)(F)F)c1B(O)O.
What is the InChIKey of [2-nitro-6-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is XUPIIEONYJFOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF3NO5/c9-7(10,11)17-5-3-1-2-4(12(15)16)6(5)8(13)14/h1-3,13-14H.
What are the key properties of [2-nitro-6-(trifluoromethoxy)phenyl]boronic acid?
[2-nitro-6-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 250.92 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-6-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 171028781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).