CID 159359871

C13H17BFN4 — CID 159359871

IUPAC—
SMILESCC.CCc1nc(C)nc(-c2cncc(F)c2)n1.[B]
InChIInChI=1S/C11H11FN4.C2H6.B/c1-3-10-14-7(2)15-11(16-10)8-4-9(12)6-13-5-8;1-2;/h4-6H,3H2,1-2H3;1-2H3;
InChIKeyFNGPRSXRSFAWNY-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.59
Rot. Bonds2

About CID 159359871

CID 159359871 (PubChem CID 159359871) has the molecular formula C13H17BFN4 and a molecular weight of 259.12 g/mol.

Molecular Properties

Compound NameCID 159359871
PubChem CID159359871
Molecular FormulaC13H17BFN4
Molecular Weight259.12 g/mol
Exact Mass259.15
IUPAC Name—
SMILESCC.CCc1nc(C)nc(-c2cncc(F)c2)n1.[B]
InChIInChI=1S/C11H11FN4.C2H6.B/c1-3-10-14-7(2)15-11(16-10)8-4-9(12)6-13-5-8;1-2;/h4-6H,3H2,1-2H3;1-2H3;
InChIKeyFNGPRSXRSFAWNY-UHFFFAOYSA-N
XLogP2.59
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.59
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 159359871?
The IUPAC name of CID 159359871 (CID 159359871) is not available.
What is the SMILES notation for CID 159359871?
The canonical SMILES for CID 159359871 is CC.CCc1nc(C)nc(-c2cncc(F)c2)n1.[B].
What is the InChIKey of CID 159359871?
The InChIKey is FNGPRSXRSFAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4.C2H6.B/c1-3-10-14-7(2)15-11(16-10)8-4-9(12)6-13-5-8;1-2;/h4-6H,3H2,1-2H3;1-2H3;.
What are the key properties of CID 159359871?
CID 159359871 has a molecular weight of 259.12 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159359871 is sourced from PubChem (CID 159359871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).