CID 172606686

C15H10BF2N3O — CID 172606686

IUPAC—
SMILES[B]c1ccc(-c2[nH]c3c(F)cc(F)cc3c2C(=O)NN)cc1
InChIInChI=1S/C15H10BF2N3O/c16-8-3-1-7(2-4-8)13-12(15(22)21-19)10-5-9(17)6-11(18)14(10)20-13/h1-6,20H,19H2,(H,21,22)
InChIKeyGPTZPSQEKGLSPQ-UHFFFAOYSA-N
MW297.07 g/mol
LogP1.51
Rot. Bonds2

About CID 172606686

CID 172606686 (PubChem CID 172606686) has the molecular formula C15H10BF2N3O and a molecular weight of 297.07 g/mol.

Molecular Properties

Compound NameCID 172606686
PubChem CID172606686
Molecular FormulaC15H10BF2N3O
Molecular Weight297.07 g/mol
Exact Mass297.09
IUPAC Name—
SMILES[B]c1ccc(-c2[nH]c3c(F)cc(F)cc3c2C(=O)NN)cc1
InChIInChI=1S/C15H10BF2N3O/c16-8-3-1-7(2-4-8)13-12(15(22)21-19)10-5-9(17)6-11(18)14(10)20-13/h1-6,20H,19H2,(H,21,22)
InChIKeyGPTZPSQEKGLSPQ-UHFFFAOYSA-N
XLogP1.51
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172606686?
The IUPAC name of CID 172606686 (CID 172606686) is not available.
What is the SMILES notation for CID 172606686?
The canonical SMILES for CID 172606686 is [B]c1ccc(-c2[nH]c3c(F)cc(F)cc3c2C(=O)NN)cc1.
What is the InChIKey of CID 172606686?
The InChIKey is GPTZPSQEKGLSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BF2N3O/c16-8-3-1-7(2-4-8)13-12(15(22)21-19)10-5-9(17)6-11(18)14(10)20-13/h1-6,20H,19H2,(H,21,22).
What are the key properties of CID 172606686?
CID 172606686 has a molecular weight of 297.07 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172606686 is sourced from PubChem (CID 172606686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).