CID 59700291

C10H8BF3N2O — CID 59700291

IUPAC—
SMILES[B]C(=O)N1CCc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C10H8BF3N2O/c11-9(17)16-2-1-8-6(5-16)3-7(4-15-8)10(12,13)14/h3-4H,1-2,5H2
InChIKeyXWIWSTCLNFEGRA-UHFFFAOYSA-N
MW239.99 g/mol
LogP1.75
Rot. Bonds

About CID 59700291

CID 59700291 (PubChem CID 59700291) has the molecular formula C10H8BF3N2O and a molecular weight of 239.99 g/mol.

Molecular Properties

Compound NameCID 59700291
PubChem CID59700291
Molecular FormulaC10H8BF3N2O
Molecular Weight239.99 g/mol
Exact Mass240.07
IUPAC Name—
SMILES[B]C(=O)N1CCc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C10H8BF3N2O/c11-9(17)16-2-1-8-6(5-16)3-7(4-15-8)10(12,13)14/h3-4H,1-2,5H2
InChIKeyXWIWSTCLNFEGRA-UHFFFAOYSA-N
XLogP1.75
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.99
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 59700291?
The IUPAC name of CID 59700291 (CID 59700291) is not available.
What is the SMILES notation for CID 59700291?
The canonical SMILES for CID 59700291 is [B]C(=O)N1CCc2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of CID 59700291?
The InChIKey is XWIWSTCLNFEGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BF3N2O/c11-9(17)16-2-1-8-6(5-16)3-7(4-15-8)10(12,13)14/h3-4H,1-2,5H2.
What are the key properties of CID 59700291?
CID 59700291 has a molecular weight of 239.99 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59700291 is sourced from PubChem (CID 59700291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).