CID 123277456

C6H5BFN — CID 123277456

IUPAC—
SMILES[B]c1cc(C)c(F)cn1
InChIInChI=1S/C6H5BFN/c1-4-2-6(7)9-3-5(4)8/h2-3H,1H3
InChIKeyCPPWSDUKMJXSSW-UHFFFAOYSA-N
MW120.92 g/mol
LogP0.32
Rot. Bonds

About CID 123277456

CID 123277456 (PubChem CID 123277456) has the molecular formula C6H5BFN and a molecular weight of 120.92 g/mol.

Molecular Properties

Compound NameCID 123277456
PubChem CID123277456
Molecular FormulaC6H5BFN
Molecular Weight120.92 g/mol
Exact Mass121.05
IUPAC Name—
SMILES[B]c1cc(C)c(F)cn1
InChIInChI=1S/C6H5BFN/c1-4-2-6(7)9-3-5(4)8/h2-3H,1H3
InChIKeyCPPWSDUKMJXSSW-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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123277456?
The IUPAC name of CID 123277456 (CID 123277456) is not available.
What is the SMILES notation for CID 123277456?
The canonical SMILES for CID 123277456 is [B]c1cc(C)c(F)cn1.
What is the InChIKey of CID 123277456?
The InChIKey is CPPWSDUKMJXSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BFN/c1-4-2-6(7)9-3-5(4)8/h2-3H,1H3.
What are the key properties of CID 123277456?
CID 123277456 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 123277456 is sourced from PubChem (CID 123277456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).