CID 144982231

C6H5BFN — CID 144982231

IUPAC—
SMILES[B]c1cc(C)cnc1F
InChIInChI=1S/C6H5BFN/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3
InChIKeyMXHOPHILNPDZLW-UHFFFAOYSA-N
MW120.92 g/mol
LogP0.32
Rot. Bonds

About CID 144982231

CID 144982231 (PubChem CID 144982231) has the molecular formula C6H5BFN and a molecular weight of 120.92 g/mol.

Molecular Properties

Compound NameCID 144982231
PubChem CID144982231
Molecular FormulaC6H5BFN
Molecular Weight120.92 g/mol
Exact Mass121.05
IUPAC Name—
SMILES[B]c1cc(C)cnc1F
InChIInChI=1S/C6H5BFN/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3
InChIKeyMXHOPHILNPDZLW-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 144982231?
The IUPAC name of CID 144982231 (CID 144982231) is not available.
What is the SMILES notation for CID 144982231?
The canonical SMILES for CID 144982231 is [B]c1cc(C)cnc1F.
What is the InChIKey of CID 144982231?
The InChIKey is MXHOPHILNPDZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BFN/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3.
What are the key properties of CID 144982231?
CID 144982231 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 144982231 is sourced from PubChem (CID 144982231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).