tris(2,3,4-trifluorophenyl) borate

C18H6BF9O3 — CID 87653432

IUPACtris(2,3,4-trifluorophenyl) borate
SMILESFc1ccc(OB(Oc2ccc(F)c(F)c2F)Oc2ccc(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18H6BF9O3/c20-7-1-4-10(16(26)13(7)23)29-19(30-11-5-2-8(21)14(24)17(11)27)31-12-6-3-9(22)15(25)18(12)28/h1-6H
InChIKeyMZIWZIPKSPBYDR-UHFFFAOYSA-N
MW452.04 g/mol
LogP5.46
Rot. Bonds6

About tris(2,3,4-trifluorophenyl) borate

tris(2,3,4-trifluorophenyl) borate (PubChem CID 87653432) has the molecular formula C18H6BF9O3 and a molecular weight of 452.04 g/mol. Its IUPAC name is tris(2,3,4-trifluorophenyl) borate.

Molecular Properties

Compound Nametris(2,3,4-trifluorophenyl) borate
PubChem CID87653432
Molecular FormulaC18H6BF9O3
Molecular Weight452.04 g/mol
Exact Mass452.03
IUPAC Nametris(2,3,4-trifluorophenyl) borate
SMILESFc1ccc(OB(Oc2ccc(F)c(F)c2F)Oc2ccc(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18H6BF9O3/c20-7-1-4-10(16(26)13(7)23)29-19(30-11-5-2-8(21)14(24)17(11)27)31-12-6-3-9(22)15(25)18(12)28/h1-6H
InChIKeyMZIWZIPKSPBYDR-UHFFFAOYSA-N
XLogP5.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.04
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,3,4-trifluorophenyl) borate?
The IUPAC name of tris(2,3,4-trifluorophenyl) borate (CID 87653432) is tris(2,3,4-trifluorophenyl) borate.
What is the SMILES notation for tris(2,3,4-trifluorophenyl) borate?
The canonical SMILES for tris(2,3,4-trifluorophenyl) borate is Fc1ccc(OB(Oc2ccc(F)c(F)c2F)Oc2ccc(F)c(F)c2F)c(F)c1F.
What is the InChIKey of tris(2,3,4-trifluorophenyl) borate?
The InChIKey is MZIWZIPKSPBYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6BF9O3/c20-7-1-4-10(16(26)13(7)23)29-19(30-11-5-2-8(21)14(24)17(11)27)31-12-6-3-9(22)15(25)18(12)28/h1-6H.
What are the key properties of tris(2,3,4-trifluorophenyl) borate?
tris(2,3,4-trifluorophenyl) borate has a molecular weight of 452.04 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4-trifluorophenyl) borate is sourced from PubChem (CID 87653432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).