(2,3-difluoro-5-nitrophenoxy)boronic acid

C6H4BF2NO5 — CID 142727375

IUPAC(2,3-difluoro-5-nitrophenoxy)boronic acid
SMILESO=[N+]([O-])c1cc(F)c(F)c(OB(O)O)c1
InChIInChI=1S/C6H4BF2NO5/c8-4-1-3(10(13)14)2-5(6(4)9)15-7(11)12/h1-2,11-12H
InChIKeyWJQHTIGFHKOXKT-UHFFFAOYSA-N
MW218.91 g/mol
LogP0.22
Rot. Bonds3

About (2,3-difluoro-5-nitrophenoxy)boronic acid

(2,3-difluoro-5-nitrophenoxy)boronic acid (PubChem CID 142727375) has the molecular formula C6H4BF2NO5 and a molecular weight of 218.91 g/mol. Its IUPAC name is (2,3-difluoro-5-nitrophenoxy)boronic acid.

Molecular Properties

Compound Name(2,3-difluoro-5-nitrophenoxy)boronic acid
PubChem CID142727375
Molecular FormulaC6H4BF2NO5
Molecular Weight218.91 g/mol
Exact Mass219.02
IUPAC Name(2,3-difluoro-5-nitrophenoxy)boronic acid
SMILESO=[N+]([O-])c1cc(F)c(F)c(OB(O)O)c1
InChIInChI=1S/C6H4BF2NO5/c8-4-1-3(10(13)14)2-5(6(4)9)15-7(11)12/h1-2,11-12H
InChIKeyWJQHTIGFHKOXKT-UHFFFAOYSA-N
XLogP0.22
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.91
LogP ≤ 50.22
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

(2,3-difluoro-5-nitrophenyl)phosphane
CID 142842521
2-fluoro-6-iodo-4-nitrophenol
CID 104506154
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid
CID 125129452
2,3-difluoro-5-nitrobenzenesulfonamide
CID 63841468
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde
CID 171031916
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
2-[2-(difluoromethoxy)-6-fluoro-4-nitrophenyl]acetic acid
CID 171032004
2-(2,6-difluoro-4-nitrophenoxy)acetic acid
CID 18794292
3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene
CID 159546994

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-5-nitrophenoxy)boronic acid?
The IUPAC name of (2,3-difluoro-5-nitrophenoxy)boronic acid (CID 142727375) is (2,3-difluoro-5-nitrophenoxy)boronic acid.
What is the SMILES notation for (2,3-difluoro-5-nitrophenoxy)boronic acid?
The canonical SMILES for (2,3-difluoro-5-nitrophenoxy)boronic acid is O=[N+]([O-])c1cc(F)c(F)c(OB(O)O)c1.
What is the InChIKey of (2,3-difluoro-5-nitrophenoxy)boronic acid?
The InChIKey is WJQHTIGFHKOXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BF2NO5/c8-4-1-3(10(13)14)2-5(6(4)9)15-7(11)12/h1-2,11-12H.
What are the key properties of (2,3-difluoro-5-nitrophenoxy)boronic acid?
(2,3-difluoro-5-nitrophenoxy)boronic acid has a molecular weight of 218.91 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-5-nitrophenoxy)boronic acid is sourced from PubChem (CID 142727375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).