CID 153456527

C11H15BFO3 — CID 153456527

IUPAC—
SMILESCC(C)(C)OCc1cc(F)ccc1O[B]O
InChIInChI=1S/C11H15BFO3/c1-11(2,3)15-7-8-6-9(13)4-5-10(8)16-12-14/h4-6,14H,7H2,1-3H3
InChIKeyZGRAVVFDHXBMOE-UHFFFAOYSA-N
MW225.05 g/mol
LogP2.05
Rot. Bonds4

About CID 153456527

CID 153456527 (PubChem CID 153456527) has the molecular formula C11H15BFO3 and a molecular weight of 225.05 g/mol.

Molecular Properties

Compound NameCID 153456527
PubChem CID153456527
Molecular FormulaC11H15BFO3
Molecular Weight225.05 g/mol
Exact Mass225.11
IUPAC Name—
SMILESCC(C)(C)OCc1cc(F)ccc1O[B]O
InChIInChI=1S/C11H15BFO3/c1-11(2,3)15-7-8-6-9(13)4-5-10(8)16-12-14/h4-6,14H,7H2,1-3H3
InChIKeyZGRAVVFDHXBMOE-UHFFFAOYSA-N
XLogP2.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 CID 153456527?
The IUPAC name of CID 153456527 (CID 153456527) is not available.
What is the SMILES notation for CID 153456527?
The canonical SMILES for CID 153456527 is CC(C)(C)OCc1cc(F)ccc1O[B]O.
What is the InChIKey of CID 153456527?
The InChIKey is ZGRAVVFDHXBMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BFO3/c1-11(2,3)15-7-8-6-9(13)4-5-10(8)16-12-14/h4-6,14H,7H2,1-3H3.
What are the key properties of CID 153456527?
CID 153456527 has a molecular weight of 225.05 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153456527 is sourced from PubChem (CID 153456527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).