bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid

C7H6BF3O2 — CID 174980970

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid
SMILESOB(O)C(F)(F)F.c1cc2ccc1-2
InChIInChI=1S/C6H4.CH2BF3O2/c1-2-6-4-3-5(1)6;3-1(4,5)2(6)7/h1-4H;6-7H
InChIKeyAJKZIKMUNKUNQS-UHFFFAOYSA-N
MW189.93 g/mol
LogP1.23
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid

bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid (PubChem CID 174980970) has the molecular formula C7H6BF3O2 and a molecular weight of 189.93 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid
PubChem CID174980970
Molecular FormulaC7H6BF3O2
Molecular Weight189.93 g/mol
Exact Mass190.04
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid
SMILESOB(O)C(F)(F)F.c1cc2ccc1-2
InChIInChI=1S/C6H4.CH2BF3O2/c1-2-6-4-3-5(1)6;3-1(4,5)2(6)7/h1-4H;6-7H
InChIKeyAJKZIKMUNKUNQS-UHFFFAOYSA-N
XLogP1.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.93
LogP ≤ 51.23
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 bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid (CID 174980970) is bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid is OB(O)C(F)(F)F.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid?
The InChIKey is AJKZIKMUNKUNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.CH2BF3O2/c1-2-6-4-3-5(1)6;3-1(4,5)2(6)7/h1-4H;6-7H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid has a molecular weight of 189.93 g/mol, XLogP of 1.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethylboronic acid is sourced from PubChem (CID 174980970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).