(2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone

C20H15BF4O3 — CID 68815126

IUPAC(2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(F)cc1F.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C14H10F2O.C6H5BF2O2/c1-9(17)11-4-2-3-5-12(11)13-7-6-10(15)8-14(13)16;8-4-1-2-5(7(10)11)6(9)3-4/h2-8H,1H3;1-3,10-11H
InChIKeyGKIHZXYJTYQREE-UHFFFAOYSA-N
MW390.14 g/mol
LogP3.48
Rot. Bonds3

About (2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone

(2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone (PubChem CID 68815126) has the molecular formula C20H15BF4O3 and a molecular weight of 390.14 g/mol. Its IUPAC name is (2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone
PubChem CID68815126
Molecular FormulaC20H15BF4O3
Molecular Weight390.14 g/mol
Exact Mass390.11
IUPAC Name(2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(F)cc1F.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C14H10F2O.C6H5BF2O2/c1-9(17)11-4-2-3-5-12(11)13-7-6-10(15)8-14(13)16;8-4-1-2-5(7(10)11)6(9)3-4/h2-8H,1H3;1-3,10-11H
InChIKeyGKIHZXYJTYQREE-UHFFFAOYSA-N
XLogP3.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.14
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone?
The IUPAC name of (2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone (CID 68815126) is (2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone.
What is the SMILES notation for (2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone?
The canonical SMILES for (2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone is CC(=O)c1ccccc1-c1ccc(F)cc1F.OB(O)c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone?
The InChIKey is GKIHZXYJTYQREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O.C6H5BF2O2/c1-9(17)11-4-2-3-5-12(11)13-7-6-10(15)8-14(13)16;8-4-1-2-5(7(10)11)6(9)3-4/h2-8H,1H3;1-3,10-11H.
What are the key properties of (2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone?
(2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone has a molecular weight of 390.14 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone is sourced from PubChem (CID 68815126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).