(3,6-difluoro-2-methoxyphenyl) dihydroxy borate

C7H7BF2O6 — CID 175492228

IUPAC(3,6-difluoro-2-methoxyphenyl) dihydroxy borate
SMILESCOc1c(F)ccc(F)c1OB(OO)OO
InChIInChI=1S/C7H7BF2O6/c1-13-6-4(9)2-3-5(10)7(6)14-8(15-11)16-12/h2-3,11-12H,1H3
InChIKeyXGRARJXYGBYNPH-UHFFFAOYSA-N
MW235.94 g/mol
LogP1.32
Rot. Bonds5

About (3,6-difluoro-2-methoxyphenyl) dihydroxy borate

(3,6-difluoro-2-methoxyphenyl) dihydroxy borate (PubChem CID 175492228) has the molecular formula C7H7BF2O6 and a molecular weight of 235.94 g/mol. Its IUPAC name is (3,6-difluoro-2-methoxyphenyl) dihydroxy borate.

Molecular Properties

Compound Name(3,6-difluoro-2-methoxyphenyl) dihydroxy borate
PubChem CID175492228
Molecular FormulaC7H7BF2O6
Molecular Weight235.94 g/mol
Exact Mass236.03
IUPAC Name(3,6-difluoro-2-methoxyphenyl) dihydroxy borate
SMILESCOc1c(F)ccc(F)c1OB(OO)OO
InChIInChI=1S/C7H7BF2O6/c1-13-6-4(9)2-3-5(10)7(6)14-8(15-11)16-12/h2-3,11-12H,1H3
InChIKeyXGRARJXYGBYNPH-UHFFFAOYSA-N
XLogP1.32
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.94
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-fluoro-2,3-dimethoxybenzene
CID 58420229
2-ethoxy-1,4-difluoro-3-methoxybenzene
CID 146035302
1-(3,6-difluoro-2-methoxyphenyl)ethanol
CID 84661307
1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
1-bromo-2,4-difluoro-3-methoxybenzene
CID 18371109
3,5-difluoro-4-methoxy-1-methylpyridin-1-ium
CID 73355638
2-chloro-4-fluoro-3-methoxybenzamide
CID 163198226
N-[(3,6-difluoro-2-methoxyphenyl)methyl]hydroxylamine
CID 117281310
(3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid
CID 145222116
1-fluoro-2-methoxy-4-methyl-3-propan-2-yloxybenzene
CID 130057945
3-fluoro-6-(hydroxymethyl)-2-methoxyphenol
CID 84654293
3-amino-1-(4-fluoro-2,3-dimethoxyphenyl)propan-1-one
CID 117326576

Frequently Asked Questions

What is the IUPAC name of (3,6-difluoro-2-methoxyphenyl) dihydroxy borate?
The IUPAC name of (3,6-difluoro-2-methoxyphenyl) dihydroxy borate (CID 175492228) is (3,6-difluoro-2-methoxyphenyl) dihydroxy borate.
What is the SMILES notation for (3,6-difluoro-2-methoxyphenyl) dihydroxy borate?
The canonical SMILES for (3,6-difluoro-2-methoxyphenyl) dihydroxy borate is COc1c(F)ccc(F)c1OB(OO)OO.
What is the InChIKey of (3,6-difluoro-2-methoxyphenyl) dihydroxy borate?
The InChIKey is XGRARJXYGBYNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF2O6/c1-13-6-4(9)2-3-5(10)7(6)14-8(15-11)16-12/h2-3,11-12H,1H3.
What are the key properties of (3,6-difluoro-2-methoxyphenyl) dihydroxy borate?
(3,6-difluoro-2-methoxyphenyl) dihydroxy borate has a molecular weight of 235.94 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-difluoro-2-methoxyphenyl) dihydroxy borate is sourced from PubChem (CID 175492228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).