CID 58394326

C8H7BF3O2 — CID 58394326

IUPAC—
SMILESCc1ccc(C(F)(F)F)cc1O[B]O
InChIInChI=1S/C8H7BF3O2/c1-5-2-3-6(8(10,11)12)4-7(5)14-9-13/h2-4,13H,1H3
InChIKeyRWXWZBOOGLGPBI-UHFFFAOYSA-N
MW202.95 g/mol
LogP1.92
Rot. Bonds2

About CID 58394326

CID 58394326 (PubChem CID 58394326) has the molecular formula C8H7BF3O2 and a molecular weight of 202.95 g/mol.

Molecular Properties

Compound NameCID 58394326
PubChem CID58394326
Molecular FormulaC8H7BF3O2
Molecular Weight202.95 g/mol
Exact Mass203.05
IUPAC Name—
SMILESCc1ccc(C(F)(F)F)cc1O[B]O
InChIInChI=1S/C8H7BF3O2/c1-5-2-3-6(8(10,11)12)4-7(5)14-9-13/h2-4,13H,1H3
InChIKeyRWXWZBOOGLGPBI-UHFFFAOYSA-N
XLogP1.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.95
LogP ≤ 51.92
H-Bond Donors ≤ 51
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 CID 58394326?
The IUPAC name of CID 58394326 (CID 58394326) is not available.
What is the SMILES notation for CID 58394326?
The canonical SMILES for CID 58394326 is Cc1ccc(C(F)(F)F)cc1O[B]O.
What is the InChIKey of CID 58394326?
The InChIKey is RWXWZBOOGLGPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF3O2/c1-5-2-3-6(8(10,11)12)4-7(5)14-9-13/h2-4,13H,1H3.
What are the key properties of CID 58394326?
CID 58394326 has a molecular weight of 202.95 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58394326 is sourced from PubChem (CID 58394326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).