1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine

C15H11BF3N — CID 162409564

IUPAC1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine
SMILESFC(F)(F)c1ccc(C2=CC=CN3C=CC=CB23)cc1
InChIInChI=1S/C15H11BF3N/c17-15(18,19)13-7-5-12(6-8-13)14-4-3-11-20-10-2-1-9-16(14)20/h1-11H
InChIKeyIJEKEKKVYLYNAP-UHFFFAOYSA-N
MW273.07 g/mol
LogP4.07
Rot. Bonds1

About 1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine

1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine (PubChem CID 162409564) has the molecular formula C15H11BF3N and a molecular weight of 273.07 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine
PubChem CID162409564
Molecular FormulaC15H11BF3N
Molecular Weight273.07 g/mol
Exact Mass273.09
IUPAC Name1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine
SMILESFC(F)(F)c1ccc(C2=CC=CN3C=CC=CB23)cc1
InChIInChI=1S/C15H11BF3N/c17-15(18,19)13-7-5-12(6-8-13)14-4-3-11-20-10-2-1-9-16(14)20/h1-11H
InChIKeyIJEKEKKVYLYNAP-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine (CID 162409564) is 1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine is FC(F)(F)c1ccc(C2=CC=CN3C=CC=CB23)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine?
The InChIKey is IJEKEKKVYLYNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF3N/c17-15(18,19)13-7-5-12(6-8-13)14-4-3-11-20-10-2-1-9-16(14)20/h1-11H.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine?
1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine has a molecular weight of 273.07 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]azaborinino[1,2-a]azaborinine is sourced from PubChem (CID 162409564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).