CID 59108673

C8H11BF3N3O2 — CID 59108673

IUPAC—
SMILES[B]C(=O)N1CCN[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C8H11BF3N3O2/c9-7(17)15-2-1-13-5(3-15)6(16)14-4-8(10,11)12/h5,13H,1-4H2,(H,14,16)/t5-/m0/s1
InChIKeyXHULIBJOCKTMOW-YFKPBYRVSA-N
MW249.00 g/mol
LogP-0.77
Rot. Bonds2

About CID 59108673

CID 59108673 (PubChem CID 59108673) has the molecular formula C8H11BF3N3O2 and a molecular weight of 249.00 g/mol.

Molecular Properties

Compound NameCID 59108673
PubChem CID59108673
Molecular FormulaC8H11BF3N3O2
Molecular Weight249.00 g/mol
Exact Mass249.09
IUPAC Name—
SMILES[B]C(=O)N1CCN[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C8H11BF3N3O2/c9-7(17)15-2-1-13-5(3-15)6(16)14-4-8(10,11)12/h5,13H,1-4H2,(H,14,16)/t5-/m0/s1
InChIKeyXHULIBJOCKTMOW-YFKPBYRVSA-N
XLogP-0.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.00
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 59108673?
The IUPAC name of CID 59108673 (CID 59108673) is not available.
What is the SMILES notation for CID 59108673?
The canonical SMILES for CID 59108673 is [B]C(=O)N1CCN[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of CID 59108673?
The InChIKey is XHULIBJOCKTMOW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11BF3N3O2/c9-7(17)15-2-1-13-5(3-15)6(16)14-4-8(10,11)12/h5,13H,1-4H2,(H,14,16)/t5-/m0/s1.
What are the key properties of CID 59108673?
CID 59108673 has a molecular weight of 249.00 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59108673 is sourced from PubChem (CID 59108673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).