CID 167599666

C15H12B2F3N4O2 — CID 167599666

IUPAC—
SMILESCB(O)N([B]C=O)c1cnc(C#N)c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H12B2F3N4O2/c1-17(26)24(16-9-25)14-8-22-13(7-21)12(23-14)6-10-2-4-11(5-3-10)15(18,19)20/h2-5,8-9,26H,6H2,1H3
InChIKeyLTGQWXVOYVPQMK-UHFFFAOYSA-N
MW358.91 g/mol
LogP1.68
Rot. Bonds6

About CID 167599666

CID 167599666 (PubChem CID 167599666) has the molecular formula C15H12B2F3N4O2 and a molecular weight of 358.91 g/mol.

Molecular Properties

Compound NameCID 167599666
PubChem CID167599666
Molecular FormulaC15H12B2F3N4O2
Molecular Weight358.91 g/mol
Exact Mass359.11
IUPAC Name—
SMILESCB(O)N([B]C=O)c1cnc(C#N)c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H12B2F3N4O2/c1-17(26)24(16-9-25)14-8-22-13(7-21)12(23-14)6-10-2-4-11(5-3-10)15(18,19)20/h2-5,8-9,26H,6H2,1H3
InChIKeyLTGQWXVOYVPQMK-UHFFFAOYSA-N
XLogP1.68
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167599666?
The IUPAC name of CID 167599666 (CID 167599666) is not available.
What is the SMILES notation for CID 167599666?
The canonical SMILES for CID 167599666 is CB(O)N([B]C=O)c1cnc(C#N)c(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of CID 167599666?
The InChIKey is LTGQWXVOYVPQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12B2F3N4O2/c1-17(26)24(16-9-25)14-8-22-13(7-21)12(23-14)6-10-2-4-11(5-3-10)15(18,19)20/h2-5,8-9,26H,6H2,1H3.
What are the key properties of CID 167599666?
CID 167599666 has a molecular weight of 358.91 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167599666 is sourced from PubChem (CID 167599666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).