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

C11H19BF2O2 — CID 176922296

IUPAC[4-(difluoromethyl)phenyl]boronic acid;ethane
SMILESCC.CC.OB(O)c1ccc(C(F)F)cc1
InChIInChI=1S/C7H7BF2O2.2C2H6/c9-7(10)5-1-3-6(4-2-5)8(11)12;2*1-2/h1-4,7,11-12H;2*1-2H3
InChIKeyRZHNQDHKSTWBAZ-UHFFFAOYSA-N
MW232.08 g/mol
LogP2.36
Rot. Bonds2

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

[4-(difluoromethyl)phenyl]boronic acid;ethane (PubChem CID 176922296) has the molecular formula C11H19BF2O2 and a molecular weight of 232.08 g/mol. Its IUPAC name is [4-(difluoromethyl)phenyl]boronic acid;ethane.

Molecular Properties

Compound Name[4-(difluoromethyl)phenyl]boronic acid;ethane
PubChem CID176922296
Molecular FormulaC11H19BF2O2
Molecular Weight232.08 g/mol
Exact Mass232.14
IUPAC Name[4-(difluoromethyl)phenyl]boronic acid;ethane
SMILESCC.CC.OB(O)c1ccc(C(F)F)cc1
InChIInChI=1S/C7H7BF2O2.2C2H6/c9-7(10)5-1-3-6(4-2-5)8(11)12;2*1-2/h1-4,7,11-12H;2*1-2H3
InChIKeyRZHNQDHKSTWBAZ-UHFFFAOYSA-N
XLogP2.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [4-(difluoromethyl)phenyl]boronic acid;ethane?
The IUPAC name of [4-(difluoromethyl)phenyl]boronic acid;ethane (CID 176922296) is [4-(difluoromethyl)phenyl]boronic acid;ethane.
What is the SMILES notation for [4-(difluoromethyl)phenyl]boronic acid;ethane?
The canonical SMILES for [4-(difluoromethyl)phenyl]boronic acid;ethane is CC.CC.OB(O)c1ccc(C(F)F)cc1.
What is the InChIKey of [4-(difluoromethyl)phenyl]boronic acid;ethane?
The InChIKey is RZHNQDHKSTWBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF2O2.2C2H6/c9-7(10)5-1-3-6(4-2-5)8(11)12;2*1-2/h1-4,7,11-12H;2*1-2H3.
What are the key properties of [4-(difluoromethyl)phenyl]boronic acid;ethane?
[4-(difluoromethyl)phenyl]boronic acid;ethane has a molecular weight of 232.08 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)phenyl]boronic acid;ethane is sourced from PubChem (CID 176922296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).