CID 89105687

C13H11BFNO — CID 89105687

IUPAC—
SMILES[B]c1ccc(OC)cc1-c1cc(C)cnc1F
InChIInChI=1S/C13H11BFNO/c1-8-5-11(13(15)16-7-8)10-6-9(17-2)3-4-12(10)14/h3-7H,1-2H3
InChIKeySPDURTWHWTUENM-UHFFFAOYSA-N
MW227.05 g/mol
LogP2.00
Rot. Bonds2

About CID 89105687

CID 89105687 (PubChem CID 89105687) has the molecular formula C13H11BFNO and a molecular weight of 227.05 g/mol.

Molecular Properties

Compound NameCID 89105687
PubChem CID89105687
Molecular FormulaC13H11BFNO
Molecular Weight227.05 g/mol
Exact Mass227.09
IUPAC Name—
SMILES[B]c1ccc(OC)cc1-c1cc(C)cnc1F
InChIInChI=1S/C13H11BFNO/c1-8-5-11(13(15)16-7-8)10-6-9(17-2)3-4-12(10)14/h3-7H,1-2H3
InChIKeySPDURTWHWTUENM-UHFFFAOYSA-N
XLogP2.00
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.05
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89105687?
The IUPAC name of CID 89105687 (CID 89105687) is not available.
What is the SMILES notation for CID 89105687?
The canonical SMILES for CID 89105687 is [B]c1ccc(OC)cc1-c1cc(C)cnc1F.
What is the InChIKey of CID 89105687?
The InChIKey is SPDURTWHWTUENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BFNO/c1-8-5-11(13(15)16-7-8)10-6-9(17-2)3-4-12(10)14/h3-7H,1-2H3.
What are the key properties of CID 89105687?
CID 89105687 has a molecular weight of 227.05 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89105687 is sourced from PubChem (CID 89105687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).