CID 171517599

C9H8BF3N4 — CID 171517599

IUPAC—
SMILES[B]C(N)c1cc2cnn(CC(F)(F)F)c2cn1
InChIInChI=1S/C9H8BF3N4/c10-8(14)6-1-5-2-16-17(4-9(11,12)13)7(5)3-15-6/h1-3,8H,4,14H2
InChIKeyUBTLNRXVMZHTET-UHFFFAOYSA-N
MW240.00 g/mol
LogP1.12
Rot. Bonds2

About CID 171517599

CID 171517599 (PubChem CID 171517599) has the molecular formula C9H8BF3N4 and a molecular weight of 240.00 g/mol.

Molecular Properties

Compound NameCID 171517599
PubChem CID171517599
Molecular FormulaC9H8BF3N4
Molecular Weight240.00 g/mol
Exact Mass240.08
IUPAC Name—
SMILES[B]C(N)c1cc2cnn(CC(F)(F)F)c2cn1
InChIInChI=1S/C9H8BF3N4/c10-8(14)6-1-5-2-16-17(4-9(11,12)13)7(5)3-15-6/h1-3,8H,4,14H2
InChIKeyUBTLNRXVMZHTET-UHFFFAOYSA-N
XLogP1.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.00
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 171517599?
The IUPAC name of CID 171517599 (CID 171517599) is not available.
What is the SMILES notation for CID 171517599?
The canonical SMILES for CID 171517599 is [B]C(N)c1cc2cnn(CC(F)(F)F)c2cn1.
What is the InChIKey of CID 171517599?
The InChIKey is UBTLNRXVMZHTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BF3N4/c10-8(14)6-1-5-2-16-17(4-9(11,12)13)7(5)3-15-6/h1-3,8H,4,14H2.
What are the key properties of CID 171517599?
CID 171517599 has a molecular weight of 240.00 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171517599 is sourced from PubChem (CID 171517599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).