[4-(difluoromethoxy)phenyl]boronic acid;ethane

C9H13BF2O3 — CID 169213308

IUPAC[4-(difluoromethoxy)phenyl]boronic acid;ethane
SMILESCC.OB(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C7H7BF2O3.C2H6/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;1-2/h1-4,7,11-12H;1-2H3
InChIKeyGEFOWHXLOYZODU-UHFFFAOYSA-N
MW218.01 g/mol
LogP0.99
Rot. Bonds3

About [4-(difluoromethoxy)phenyl]boronic acid;ethane

[4-(difluoromethoxy)phenyl]boronic acid;ethane (PubChem CID 169213308) has the molecular formula C9H13BF2O3 and a molecular weight of 218.01 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]boronic acid;ethane.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]boronic acid;ethane
PubChem CID169213308
Molecular FormulaC9H13BF2O3
Molecular Weight218.01 g/mol
Exact Mass218.09
IUPAC Name[4-(difluoromethoxy)phenyl]boronic acid;ethane
SMILESCC.OB(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C7H7BF2O3.C2H6/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;1-2/h1-4,7,11-12H;1-2H3
InChIKeyGEFOWHXLOYZODU-UHFFFAOYSA-N
XLogP0.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.01
LogP ≤ 50.99
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

1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid
CID 87903244
(4-pentan-3-yloxyphenyl)boronic acid
CID 58007662
difluoromethoxybenzene;ethane
CID 142246454
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946
2-[4-(difluoromethoxy)phenyl]ethanol;ethane
CID 142357995
4-(difluoromethoxy)aniline
CID 737363
4-(difluoromethoxy)-N-hydroxybenzenecarboximidoyl chloride
CID 86155021
[4-(difluoromethoxy)phenoxy]-dihydroxy-sulfanylidene-λ5-phosphane
CID 57161593
(R)-amino-[4-(difluoromethoxy)phenyl]methanol
CID 131969253
(1S,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]propan-1-ol
CID 28743825
[4-(difluoromethoxy)phenyl] N-methylcarbamate
CID 165349276
3-[4-(difluoromethoxy)phenyl]prop-2-en-1-ol
CID 79335695

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]boronic acid;ethane?
The IUPAC name of [4-(difluoromethoxy)phenyl]boronic acid;ethane (CID 169213308) is [4-(difluoromethoxy)phenyl]boronic acid;ethane.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]boronic acid;ethane?
The canonical SMILES for [4-(difluoromethoxy)phenyl]boronic acid;ethane is CC.OB(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [4-(difluoromethoxy)phenyl]boronic acid;ethane?
The InChIKey is GEFOWHXLOYZODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF2O3.C2H6/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;1-2/h1-4,7,11-12H;1-2H3.
What are the key properties of [4-(difluoromethoxy)phenyl]boronic acid;ethane?
[4-(difluoromethoxy)phenyl]boronic acid;ethane has a molecular weight of 218.01 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]boronic acid;ethane is sourced from PubChem (CID 169213308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).