CID 58036486

C12H10BF2N4 — CID 58036486

IUPAC—
SMILESFc1ccc(N2[B]N(c3ccc(F)cn3)CC2)nc1
InChIInChI=1S/C12H10BF2N4/c14-9-1-3-11(16-7-9)18-5-6-19(13-18)12-4-2-10(15)8-17-12/h1-4,7-8H,5-6H2
InChIKeyYCCOJIRREODRAR-UHFFFAOYSA-N
MW259.05 g/mol
LogP1.62
Rot. Bonds2

About CID 58036486

CID 58036486 (PubChem CID 58036486) has the molecular formula C12H10BF2N4 and a molecular weight of 259.05 g/mol.

Molecular Properties

Compound NameCID 58036486
PubChem CID58036486
Molecular FormulaC12H10BF2N4
Molecular Weight259.05 g/mol
Exact Mass259.10
IUPAC Name—
SMILESFc1ccc(N2[B]N(c3ccc(F)cn3)CC2)nc1
InChIInChI=1S/C12H10BF2N4/c14-9-1-3-11(16-7-9)18-5-6-19(13-18)12-4-2-10(15)8-17-12/h1-4,7-8H,5-6H2
InChIKeyYCCOJIRREODRAR-UHFFFAOYSA-N
XLogP1.62
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 51.62
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 58036486?
The IUPAC name of CID 58036486 (CID 58036486) is not available.
What is the SMILES notation for CID 58036486?
The canonical SMILES for CID 58036486 is Fc1ccc(N2[B]N(c3ccc(F)cn3)CC2)nc1.
What is the InChIKey of CID 58036486?
The InChIKey is YCCOJIRREODRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BF2N4/c14-9-1-3-11(16-7-9)18-5-6-19(13-18)12-4-2-10(15)8-17-12/h1-4,7-8H,5-6H2.
What are the key properties of CID 58036486?
CID 58036486 has a molecular weight of 259.05 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036486 is sourced from PubChem (CID 58036486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).