boric acid;tris(N-(trifluoromethyl)aniline)

C21H21BF9N3O3 — CID 175092483

IUPACboric acid;tris(N-(trifluoromethyl)aniline)
SMILESFC(F)(F)Nc1ccccc1.FC(F)(F)Nc1ccccc1.FC(F)(F)Nc1ccccc1.OB(O)O
InChIInChI=1S/3C7H6F3N.BH3O3/c3*8-7(9,10)11-6-4-2-1-3-5-6;2-1(3)4/h3*1-5,11H;2-4H
InChIKeyXXSWRDCIVIXKDY-UHFFFAOYSA-N
MW545.21 g/mol
LogP5.80
Rot. Bonds3

About boric acid;tris(N-(trifluoromethyl)aniline)

boric acid;tris(N-(trifluoromethyl)aniline) (PubChem CID 175092483) has the molecular formula C21H21BF9N3O3 and a molecular weight of 545.21 g/mol. Its IUPAC name is boric acid;tris(N-(trifluoromethyl)aniline).

Molecular Properties

Compound Nameboric acid;tris(N-(trifluoromethyl)aniline)
PubChem CID175092483
Molecular FormulaC21H21BF9N3O3
Molecular Weight545.21 g/mol
Exact Mass545.15
IUPAC Nameboric acid;tris(N-(trifluoromethyl)aniline)
SMILESFC(F)(F)Nc1ccccc1.FC(F)(F)Nc1ccccc1.FC(F)(F)Nc1ccccc1.OB(O)O
InChIInChI=1S/3C7H6F3N.BH3O3/c3*8-7(9,10)11-6-4-2-1-3-5-6;2-1(3)4/h3*1-5,11H;2-4H
InChIKeyXXSWRDCIVIXKDY-UHFFFAOYSA-N
XLogP5.80
TPSA96.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.21
LogP ≤ 55.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 2817483
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CID 7195837

Frequently Asked Questions

What is the IUPAC name of boric acid;tris(N-(trifluoromethyl)aniline)?
The IUPAC name of boric acid;tris(N-(trifluoromethyl)aniline) (CID 175092483) is boric acid;tris(N-(trifluoromethyl)aniline).
What is the SMILES notation for boric acid;tris(N-(trifluoromethyl)aniline)?
The canonical SMILES for boric acid;tris(N-(trifluoromethyl)aniline) is FC(F)(F)Nc1ccccc1.FC(F)(F)Nc1ccccc1.FC(F)(F)Nc1ccccc1.OB(O)O.
What is the InChIKey of boric acid;tris(N-(trifluoromethyl)aniline)?
The InChIKey is XXSWRDCIVIXKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H6F3N.BH3O3/c3*8-7(9,10)11-6-4-2-1-3-5-6;2-1(3)4/h3*1-5,11H;2-4H.
What are the key properties of boric acid;tris(N-(trifluoromethyl)aniline)?
boric acid;tris(N-(trifluoromethyl)aniline) has a molecular weight of 545.21 g/mol, XLogP of 5.80, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tris(N-(trifluoromethyl)aniline) is sourced from PubChem (CID 175092483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).