CID 171817518

C6H5BFN — CID 171817518

IUPAC—
SMILES[B]c1ccc(C)c(F)n1
InChIInChI=1S/C6H5BFN/c1-4-2-3-5(7)9-6(4)8/h2-3H,1H3
InChIKeyYGJWPXQECNFRRN-UHFFFAOYSA-N
MW120.92 g/mol
LogP0.32
Rot. Bonds

About CID 171817518

CID 171817518 (PubChem CID 171817518) has the molecular formula C6H5BFN and a molecular weight of 120.92 g/mol.

Molecular Properties

Compound NameCID 171817518
PubChem CID171817518
Molecular FormulaC6H5BFN
Molecular Weight120.92 g/mol
Exact Mass121.05
IUPAC Name—
SMILES[B]c1ccc(C)c(F)n1
InChIInChI=1S/C6H5BFN/c1-4-2-3-5(7)9-6(4)8/h2-3H,1H3
InChIKeyYGJWPXQECNFRRN-UHFFFAOYSA-N
XLogP0.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.92
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 171817518?
The IUPAC name of CID 171817518 (CID 171817518) is not available.
What is the SMILES notation for CID 171817518?
The canonical SMILES for CID 171817518 is [B]c1ccc(C)c(F)n1.
What is the InChIKey of CID 171817518?
The InChIKey is YGJWPXQECNFRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BFN/c1-4-2-3-5(7)9-6(4)8/h2-3H,1H3.
What are the key properties of CID 171817518?
CID 171817518 has a molecular weight of 120.92 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171817518 is sourced from PubChem (CID 171817518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).