CID 176668021

C9H5BFN — CID 176668021

IUPAC—
SMILES[B]c1ccc(F)c2cnccc12
InChIInChI=1S/C9H5BFN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
InChIKeyZZBNRDDUPFTSKA-UHFFFAOYSA-N
MW156.96 g/mol
LogP1.17
Rot. Bonds

About CID 176668021

CID 176668021 (PubChem CID 176668021) has the molecular formula C9H5BFN and a molecular weight of 156.96 g/mol.

Molecular Properties

Compound NameCID 176668021
PubChem CID176668021
Molecular FormulaC9H5BFN
Molecular Weight156.96 g/mol
Exact Mass157.05
IUPAC Name—
SMILES[B]c1ccc(F)c2cnccc12
InChIInChI=1S/C9H5BFN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
InChIKeyZZBNRDDUPFTSKA-UHFFFAOYSA-N
XLogP1.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.96
LogP ≤ 51.17
H-Bond Donors ≤ 50
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 176668021?
The IUPAC name of CID 176668021 (CID 176668021) is not available.
What is the SMILES notation for CID 176668021?
The canonical SMILES for CID 176668021 is [B]c1ccc(F)c2cnccc12.
What is the InChIKey of CID 176668021?
The InChIKey is ZZBNRDDUPFTSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BFN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H.
What are the key properties of CID 176668021?
CID 176668021 has a molecular weight of 156.96 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176668021 is sourced from PubChem (CID 176668021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).