CID 165393054

C12H11B2F3N4O3 — CID 165393054

IUPAC—
SMILES[B]C([B])(OCCC=O)C(C)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
InChIInChI=1S/C12H11B2F3N4O3/c1-6(11(13,14)24-4-2-3-22)21-7-5-18-19-10(23)8(7)9(20-21)12(15,16)17/h3,5-6H,2,4H2,1H3,(H,19,23)
InChIKeyUFVZKMDRIXVTKU-UHFFFAOYSA-N
MW337.86 g/mol
LogP0.30
Rot. Bonds6

About CID 165393054

CID 165393054 (PubChem CID 165393054) has the molecular formula C12H11B2F3N4O3 and a molecular weight of 337.86 g/mol.

Molecular Properties

Compound NameCID 165393054
PubChem CID165393054
Molecular FormulaC12H11B2F3N4O3
Molecular Weight337.86 g/mol
Exact Mass338.10
IUPAC Name—
SMILES[B]C([B])(OCCC=O)C(C)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
InChIInChI=1S/C12H11B2F3N4O3/c1-6(11(13,14)24-4-2-3-22)21-7-5-18-19-10(23)8(7)9(20-21)12(15,16)17/h3,5-6H,2,4H2,1H3,(H,19,23)
InChIKeyUFVZKMDRIXVTKU-UHFFFAOYSA-N
XLogP0.30
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165393054?
The IUPAC name of CID 165393054 (CID 165393054) is not available.
What is the SMILES notation for CID 165393054?
The canonical SMILES for CID 165393054 is [B]C([B])(OCCC=O)C(C)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21.
What is the InChIKey of CID 165393054?
The InChIKey is UFVZKMDRIXVTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11B2F3N4O3/c1-6(11(13,14)24-4-2-3-22)21-7-5-18-19-10(23)8(7)9(20-21)12(15,16)17/h3,5-6H,2,4H2,1H3,(H,19,23).
What are the key properties of CID 165393054?
CID 165393054 has a molecular weight of 337.86 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165393054 is sourced from PubChem (CID 165393054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).