CID 88897804

C13H9BClFO — CID 88897804

IUPAC—
SMILES[B]c1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C13H9BClFO/c14-10-3-6-13(12(15)7-10)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2
InChIKeyTYYLLCDNHGWSIH-UHFFFAOYSA-N
MW246.48 g/mol
LogP2.85
Rot. Bonds3

About CID 88897804

CID 88897804 (PubChem CID 88897804) has the molecular formula C13H9BClFO and a molecular weight of 246.48 g/mol.

Molecular Properties

Compound NameCID 88897804
PubChem CID88897804
Molecular FormulaC13H9BClFO
Molecular Weight246.48 g/mol
Exact Mass246.04
IUPAC Name—
SMILES[B]c1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C13H9BClFO/c14-10-3-6-13(12(15)7-10)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2
InChIKeyTYYLLCDNHGWSIH-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 88897804?
The IUPAC name of CID 88897804 (CID 88897804) is not available.
What is the SMILES notation for CID 88897804?
The canonical SMILES for CID 88897804 is [B]c1ccc(OCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of CID 88897804?
The InChIKey is TYYLLCDNHGWSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BClFO/c14-10-3-6-13(12(15)7-10)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2.
What are the key properties of CID 88897804?
CID 88897804 has a molecular weight of 246.48 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88897804 is sourced from PubChem (CID 88897804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).