CID 89325564

C6H4BF3N2 — CID 89325564

IUPAC—
SMILES[B]n1ncc(C=C)c1C(F)(F)F
InChIInChI=1S/C6H4BF3N2/c1-2-4-3-11-12(7)5(4)6(8,9)10/h2-3H,1H2
InChIKeyWTQVLZKCEAIMKQ-UHFFFAOYSA-N
MW171.92 g/mol
LogP1.48
Rot. Bonds1

About CID 89325564

CID 89325564 (PubChem CID 89325564) has the molecular formula C6H4BF3N2 and a molecular weight of 171.92 g/mol.

Molecular Properties

Compound NameCID 89325564
PubChem CID89325564
Molecular FormulaC6H4BF3N2
Molecular Weight171.92 g/mol
Exact Mass172.04
IUPAC Name—
SMILES[B]n1ncc(C=C)c1C(F)(F)F
InChIInChI=1S/C6H4BF3N2/c1-2-4-3-11-12(7)5(4)6(8,9)10/h2-3H,1H2
InChIKeyWTQVLZKCEAIMKQ-UHFFFAOYSA-N
XLogP1.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.92
LogP ≤ 51.48
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 89325564?
The IUPAC name of CID 89325564 (CID 89325564) is not available.
What is the SMILES notation for CID 89325564?
The canonical SMILES for CID 89325564 is [B]n1ncc(C=C)c1C(F)(F)F.
What is the InChIKey of CID 89325564?
The InChIKey is WTQVLZKCEAIMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BF3N2/c1-2-4-3-11-12(7)5(4)6(8,9)10/h2-3H,1H2.
What are the key properties of CID 89325564?
CID 89325564 has a molecular weight of 171.92 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89325564 is sourced from PubChem (CID 89325564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).