CID 178136596

C14H12BF3N2O2 — CID 178136596

IUPAC—
SMILES[B]Cc1ncc(OCc2ccccc2)c(=O)n1CC(F)(F)F
InChIInChI=1S/C14H12BF3N2O2/c15-6-12-19-7-11(13(21)20(12)9-14(16,17)18)22-8-10-4-2-1-3-5-10/h1-5,7H,6,8-9H2
InChIKeyLHGQWJRPUICFIM-UHFFFAOYSA-N
MW308.07 g/mol
LogP2.05
Rot. Bonds5

About CID 178136596

CID 178136596 (PubChem CID 178136596) has the molecular formula C14H12BF3N2O2 and a molecular weight of 308.07 g/mol.

Molecular Properties

Compound NameCID 178136596
PubChem CID178136596
Molecular FormulaC14H12BF3N2O2
Molecular Weight308.07 g/mol
Exact Mass308.09
IUPAC Name—
SMILES[B]Cc1ncc(OCc2ccccc2)c(=O)n1CC(F)(F)F
InChIInChI=1S/C14H12BF3N2O2/c15-6-12-19-7-11(13(21)20(12)9-14(16,17)18)22-8-10-4-2-1-3-5-10/h1-5,7H,6,8-9H2
InChIKeyLHGQWJRPUICFIM-UHFFFAOYSA-N
XLogP2.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 178136596?
The IUPAC name of CID 178136596 (CID 178136596) is not available.
What is the SMILES notation for CID 178136596?
The canonical SMILES for CID 178136596 is [B]Cc1ncc(OCc2ccccc2)c(=O)n1CC(F)(F)F.
What is the InChIKey of CID 178136596?
The InChIKey is LHGQWJRPUICFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF3N2O2/c15-6-12-19-7-11(13(21)20(12)9-14(16,17)18)22-8-10-4-2-1-3-5-10/h1-5,7H,6,8-9H2.
What are the key properties of CID 178136596?
CID 178136596 has a molecular weight of 308.07 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178136596 is sourced from PubChem (CID 178136596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).