tris[4-(trifluoromethyl)phenyl] borate

C21H12BF9O3 — CID 18472210

IUPACtris[4-(trifluoromethyl)phenyl] borate
SMILESFC(F)(F)c1ccc(OB(Oc2ccc(C(F)(F)F)cc2)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H12BF9O3/c23-19(24,25)13-1-7-16(8-2-13)32-22(33-17-9-3-14(4-10-17)20(26,27)28)34-18-11-5-15(6-12-18)21(29,30)31/h1-12H
InChIKeyPMPUGDMNQNDICZ-UHFFFAOYSA-N
MW494.12 g/mol
LogP7.26
Rot. Bonds6

About tris[4-(trifluoromethyl)phenyl] borate

tris[4-(trifluoromethyl)phenyl] borate (PubChem CID 18472210) has the molecular formula C21H12BF9O3 and a molecular weight of 494.12 g/mol. Its IUPAC name is tris[4-(trifluoromethyl)phenyl] borate.

Molecular Properties

Compound Nametris[4-(trifluoromethyl)phenyl] borate
PubChem CID18472210
Molecular FormulaC21H12BF9O3
Molecular Weight494.12 g/mol
Exact Mass494.07
IUPAC Nametris[4-(trifluoromethyl)phenyl] borate
SMILESFC(F)(F)c1ccc(OB(Oc2ccc(C(F)(F)F)cc2)Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H12BF9O3/c23-19(24,25)13-1-7-16(8-2-13)32-22(33-17-9-3-14(4-10-17)20(26,27)28)34-18-11-5-15(6-12-18)21(29,30)31/h1-12H
InChIKeyPMPUGDMNQNDICZ-UHFFFAOYSA-N
XLogP7.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.12
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tris[4-(trifluoromethyl)phenyl] borate?
The IUPAC name of tris[4-(trifluoromethyl)phenyl] borate (CID 18472210) is tris[4-(trifluoromethyl)phenyl] borate.
What is the SMILES notation for tris[4-(trifluoromethyl)phenyl] borate?
The canonical SMILES for tris[4-(trifluoromethyl)phenyl] borate is FC(F)(F)c1ccc(OB(Oc2ccc(C(F)(F)F)cc2)Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tris[4-(trifluoromethyl)phenyl] borate?
The InChIKey is PMPUGDMNQNDICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BF9O3/c23-19(24,25)13-1-7-16(8-2-13)32-22(33-17-9-3-14(4-10-17)20(26,27)28)34-18-11-5-15(6-12-18)21(29,30)31/h1-12H.
What are the key properties of tris[4-(trifluoromethyl)phenyl] borate?
tris[4-(trifluoromethyl)phenyl] borate has a molecular weight of 494.12 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(trifluoromethyl)phenyl] borate is sourced from PubChem (CID 18472210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).