CID 166116888

C9H9BF2O — CID 166116888

IUPAC—
SMILES[B]c1ccc(CC(F)(F)CO)cc1
InChIInChI=1S/C9H9BF2O/c10-8-3-1-7(2-4-8)5-9(11,12)6-13/h1-4,13H,5-6H2
InChIKeyDIIGTKYSWRJTSF-UHFFFAOYSA-N
MW181.98 g/mol
LogP0.65
Rot. Bonds3

About CID 166116888

CID 166116888 (PubChem CID 166116888) has the molecular formula C9H9BF2O and a molecular weight of 181.98 g/mol.

Molecular Properties

Compound NameCID 166116888
PubChem CID166116888
Molecular FormulaC9H9BF2O
Molecular Weight181.98 g/mol
Exact Mass182.07
IUPAC Name—
SMILES[B]c1ccc(CC(F)(F)CO)cc1
InChIInChI=1S/C9H9BF2O/c10-8-3-1-7(2-4-8)5-9(11,12)6-13/h1-4,13H,5-6H2
InChIKeyDIIGTKYSWRJTSF-UHFFFAOYSA-N
XLogP0.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.98
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 166116888?
The IUPAC name of CID 166116888 (CID 166116888) is not available.
What is the SMILES notation for CID 166116888?
The canonical SMILES for CID 166116888 is [B]c1ccc(CC(F)(F)CO)cc1.
What is the InChIKey of CID 166116888?
The InChIKey is DIIGTKYSWRJTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF2O/c10-8-3-1-7(2-4-8)5-9(11,12)6-13/h1-4,13H,5-6H2.
What are the key properties of CID 166116888?
CID 166116888 has a molecular weight of 181.98 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166116888 is sourced from PubChem (CID 166116888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).