CID 89129345

C4H2BF3N2 — CID 89129345

IUPAC—
SMILES[B]c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C4H2BF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
InChIKeyYOAUYPDROXNENI-UHFFFAOYSA-N
MW145.88 g/mol
LogP0.22
Rot. Bonds

About CID 89129345

CID 89129345 (PubChem CID 89129345) has the molecular formula C4H2BF3N2 and a molecular weight of 145.88 g/mol.

Molecular Properties

Compound NameCID 89129345
PubChem CID89129345
Molecular FormulaC4H2BF3N2
Molecular Weight145.88 g/mol
Exact Mass146.03
IUPAC Name—
SMILES[B]c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C4H2BF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
InChIKeyYOAUYPDROXNENI-UHFFFAOYSA-N
XLogP0.22
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.88
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 89129345?
The IUPAC name of CID 89129345 (CID 89129345) is not available.
What is the SMILES notation for CID 89129345?
The canonical SMILES for CID 89129345 is [B]c1cn[nH]c1C(F)(F)F.
What is the InChIKey of CID 89129345?
The InChIKey is YOAUYPDROXNENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10).
What are the key properties of CID 89129345?
CID 89129345 has a molecular weight of 145.88 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89129345 is sourced from PubChem (CID 89129345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).