CID 89045061

C12H10BF3N2O2 — CID 89045061

IUPAC—
SMILES[B]c1cc(C(F)(F)F)c2nc(CC(=O)OCC)cn2c1
InChIInChI=1S/C12H10BF3N2O2/c1-2-20-10(19)4-8-6-18-5-7(13)3-9(11(18)17-8)12(14,15)16/h3,5-6H,2,4H2,1H3
InChIKeyUHBLFVUJJYZMJN-UHFFFAOYSA-N
MW282.03 g/mol
LogP1.25
Rot. Bonds3

About CID 89045061

CID 89045061 (PubChem CID 89045061) has the molecular formula C12H10BF3N2O2 and a molecular weight of 282.03 g/mol.

Molecular Properties

Compound NameCID 89045061
PubChem CID89045061
Molecular FormulaC12H10BF3N2O2
Molecular Weight282.03 g/mol
Exact Mass282.08
IUPAC Name—
SMILES[B]c1cc(C(F)(F)F)c2nc(CC(=O)OCC)cn2c1
InChIInChI=1S/C12H10BF3N2O2/c1-2-20-10(19)4-8-6-18-5-7(13)3-9(11(18)17-8)12(14,15)16/h3,5-6H,2,4H2,1H3
InChIKeyUHBLFVUJJYZMJN-UHFFFAOYSA-N
XLogP1.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.03
LogP ≤ 51.25
H-Bond Donors ≤ 50
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 89045061?
The IUPAC name of CID 89045061 (CID 89045061) is not available.
What is the SMILES notation for CID 89045061?
The canonical SMILES for CID 89045061 is [B]c1cc(C(F)(F)F)c2nc(CC(=O)OCC)cn2c1.
What is the InChIKey of CID 89045061?
The InChIKey is UHBLFVUJJYZMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BF3N2O2/c1-2-20-10(19)4-8-6-18-5-7(13)3-9(11(18)17-8)12(14,15)16/h3,5-6H,2,4H2,1H3.
What are the key properties of CID 89045061?
CID 89045061 has a molecular weight of 282.03 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89045061 is sourced from PubChem (CID 89045061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).