[4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid

C12H9BFNO5 — CID 67451844

IUPAC[4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid
SMILESO=[N+]([O-])c1cc(Oc2cccc(F)c2)ccc1B(O)O
InChIInChI=1S/C12H9BFNO5/c14-8-2-1-3-9(6-8)20-10-4-5-11(13(16)17)12(7-10)15(18)19/h1-7,16-17H
InChIKeyZABCBWQNVSWKKO-UHFFFAOYSA-N
MW277.02 g/mol
LogP1.21
Rot. Bonds4

About [4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid

[4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid (PubChem CID 67451844) has the molecular formula C12H9BFNO5 and a molecular weight of 277.02 g/mol. Its IUPAC name is [4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid
PubChem CID67451844
Molecular FormulaC12H9BFNO5
Molecular Weight277.02 g/mol
Exact Mass277.06
IUPAC Name[4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid
SMILESO=[N+]([O-])c1cc(Oc2cccc(F)c2)ccc1B(O)O
InChIInChI=1S/C12H9BFNO5/c14-8-2-1-3-9(6-8)20-10-4-5-11(13(16)17)12(7-10)15(18)19/h1-7,16-17H
InChIKeyZABCBWQNVSWKKO-UHFFFAOYSA-N
XLogP1.21
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.02
LogP ≤ 51.21
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

5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
1,4-bis[3-(3-fluorophenoxy)phenoxy]benzene
CID 22338391
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
[2-(3-fluorophenoxy)phenyl]boronic acid
CID 69091100
6-chloro-2-(3-fluorophenoxy)-3-nitropyridine
CID 54915179
(3-nitronaphthalen-2-yl)boronic acid
CID 140905609
2-nitro-4-phenoxyphenol
CID 10775849
2-fluoro-5-(3-fluorophenoxy)benzoic acid
CID 170721916
6-(3-fluorophenoxy)-3-nitropyridine-2-carbonitrile
CID 133499943
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid?
The IUPAC name of [4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid (CID 67451844) is [4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid.
What is the SMILES notation for [4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid?
The canonical SMILES for [4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid is O=[N+]([O-])c1cc(Oc2cccc(F)c2)ccc1B(O)O.
What is the InChIKey of [4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid?
The InChIKey is ZABCBWQNVSWKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BFNO5/c14-8-2-1-3-9(6-8)20-10-4-5-11(13(16)17)12(7-10)15(18)19/h1-7,16-17H.
What are the key properties of [4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid?
[4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid has a molecular weight of 277.02 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenoxy)-2-nitrophenyl]boronic acid is sourced from PubChem (CID 67451844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).