[2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid

C13H19BF2O3 — CID 21477966

IUPAC[2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid
SMILESCCCCC(C)COc1ccc(B(O)O)c(F)c1F
InChIInChI=1S/C13H19BF2O3/c1-3-4-5-9(2)8-19-11-7-6-10(14(17)18)12(15)13(11)16/h6-7,9,17-18H,3-5,8H2,1-2H3
InChIKeyQXLWBQNRSSJCPZ-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.85
Rot. Bonds7

About [2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid

[2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid (PubChem CID 21477966) has the molecular formula C13H19BF2O3 and a molecular weight of 272.10 g/mol. Its IUPAC name is [2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid
PubChem CID21477966
Molecular FormulaC13H19BF2O3
Molecular Weight272.10 g/mol
Exact Mass272.14
IUPAC Name[2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid
SMILESCCCCC(C)COc1ccc(B(O)O)c(F)c1F
InChIInChI=1S/C13H19BF2O3/c1-3-4-5-9(2)8-19-11-7-6-10(14(17)18)12(15)13(11)16/h6-7,9,17-18H,3-5,8H2,1-2H3
InChIKeyQXLWBQNRSSJCPZ-UHFFFAOYSA-N
XLogP1.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol
CID 70946154
1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
(4-but-2-enoxy-2,3-difluorophenyl)boronic acid
CID 175240285
(2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid
CID 164896190
3,4,5-tris(2-methylhexoxy)benzoic acid
CID 54423516
(3-fluoro-2-formyl-4-propoxyphenyl)boronic acid
CID 164896175
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid
CID 58671908
[6-(2-methylpentoxy)naphthalen-2-yl]boronic acid
CID 63549209
4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene
CID 107691330
(3-fluoro-2-methylsulfanyl-4-propoxyphenyl)boronic acid
CID 164896166
2-[4-[2,3-difluoro-4-(2-methylhexoxy)phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67725952

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid?
The IUPAC name of [2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid (CID 21477966) is [2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid.
What is the SMILES notation for [2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid?
The canonical SMILES for [2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid is CCCCC(C)COc1ccc(B(O)O)c(F)c1F.
What is the InChIKey of [2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid?
The InChIKey is QXLWBQNRSSJCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BF2O3/c1-3-4-5-9(2)8-19-11-7-6-10(14(17)18)12(15)13(11)16/h6-7,9,17-18H,3-5,8H2,1-2H3.
What are the key properties of [2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid?
[2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid has a molecular weight of 272.10 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid is sourced from PubChem (CID 21477966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).