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

C8H9BF2O3 — CID 168963181

IUPAC[4-(difluoromethyl)phenyl]boronic acid;formaldehyde
SMILESC=O.OB(O)c1ccc(C(F)F)cc1
InChIInChI=1S/C7H7BF2O2.CH2O/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h1-4,7,11-12H;1H2
InChIKeyKJJOSZUIJGZNDZ-UHFFFAOYSA-N
MW201.97 g/mol
LogP0.12
Rot. Bonds2

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

[4-(difluoromethyl)phenyl]boronic acid;formaldehyde (PubChem CID 168963181) has the molecular formula C8H9BF2O3 and a molecular weight of 201.97 g/mol. Its IUPAC name is [4-(difluoromethyl)phenyl]boronic acid;formaldehyde.

Molecular Properties

Compound Name[4-(difluoromethyl)phenyl]boronic acid;formaldehyde
PubChem CID168963181
Molecular FormulaC8H9BF2O3
Molecular Weight201.97 g/mol
Exact Mass202.06
IUPAC Name[4-(difluoromethyl)phenyl]boronic acid;formaldehyde
SMILESC=O.OB(O)c1ccc(C(F)F)cc1
InChIInChI=1S/C7H7BF2O2.CH2O/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h1-4,7,11-12H;1H2
InChIKeyKJJOSZUIJGZNDZ-UHFFFAOYSA-N
XLogP0.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.97
LogP ≤ 50.12
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 [4-(difluoromethyl)phenyl]boronic acid;formaldehyde?
The IUPAC name of [4-(difluoromethyl)phenyl]boronic acid;formaldehyde (CID 168963181) is [4-(difluoromethyl)phenyl]boronic acid;formaldehyde.
What is the SMILES notation for [4-(difluoromethyl)phenyl]boronic acid;formaldehyde?
The canonical SMILES for [4-(difluoromethyl)phenyl]boronic acid;formaldehyde is C=O.OB(O)c1ccc(C(F)F)cc1.
What is the InChIKey of [4-(difluoromethyl)phenyl]boronic acid;formaldehyde?
The InChIKey is KJJOSZUIJGZNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF2O2.CH2O/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h1-4,7,11-12H;1H2.
What are the key properties of [4-(difluoromethyl)phenyl]boronic acid;formaldehyde?
[4-(difluoromethyl)phenyl]boronic acid;formaldehyde has a molecular weight of 201.97 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)phenyl]boronic acid;formaldehyde is sourced from PubChem (CID 168963181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).