CID 174021481

C8H9BFN3O2 — CID 174021481

IUPAC—
SMILES[B]CCC1C=CCn2c(=O)n(F)c(=O)n21
InChIInChI=1S/C8H9BFN3O2/c9-4-3-6-2-1-5-11-7(14)12(10)8(15)13(6)11/h1-2,6H,3-5H2
InChIKeyPEUDJQAZUVRSRQ-UHFFFAOYSA-N
MW208.99 g/mol
LogP-0.37
Rot. Bonds2

About CID 174021481

CID 174021481 (PubChem CID 174021481) has the molecular formula C8H9BFN3O2 and a molecular weight of 208.99 g/mol.

Molecular Properties

Compound NameCID 174021481
PubChem CID174021481
Molecular FormulaC8H9BFN3O2
Molecular Weight208.99 g/mol
Exact Mass209.08
IUPAC Name—
SMILES[B]CCC1C=CCn2c(=O)n(F)c(=O)n21
InChIInChI=1S/C8H9BFN3O2/c9-4-3-6-2-1-5-11-7(14)12(10)8(15)13(6)11/h1-2,6H,3-5H2
InChIKeyPEUDJQAZUVRSRQ-UHFFFAOYSA-N
XLogP-0.37
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.99
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174021481?
The IUPAC name of CID 174021481 (CID 174021481) is not available.
What is the SMILES notation for CID 174021481?
The canonical SMILES for CID 174021481 is [B]CCC1C=CCn2c(=O)n(F)c(=O)n21.
What is the InChIKey of CID 174021481?
The InChIKey is PEUDJQAZUVRSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BFN3O2/c9-4-3-6-2-1-5-11-7(14)12(10)8(15)13(6)11/h1-2,6H,3-5H2.
What are the key properties of CID 174021481?
CID 174021481 has a molecular weight of 208.99 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174021481 is sourced from PubChem (CID 174021481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).