tris[2-(2,3,4-trifluorophenyl)ethyl] borate

C24H18BF9O3 — CID 140676501

IUPACtris[2-(2,3,4-trifluorophenyl)ethyl] borate
SMILESFc1ccc(CCOB(OCCc2ccc(F)c(F)c2F)OCCc2ccc(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24H18BF9O3/c26-16-4-1-13(19(29)22(16)32)7-10-35-25(36-11-8-14-2-5-17(27)23(33)20(14)30)37-12-9-15-3-6-18(28)24(34)21(15)31/h1-6H,7-12H2
InChIKeyUDVXOUQVIDJHCW-UHFFFAOYSA-N
MW536.20 g/mol
LogP6.00
Rot. Bonds12

About tris[2-(2,3,4-trifluorophenyl)ethyl] borate

tris[2-(2,3,4-trifluorophenyl)ethyl] borate (PubChem CID 140676501) has the molecular formula C24H18BF9O3 and a molecular weight of 536.20 g/mol. Its IUPAC name is tris[2-(2,3,4-trifluorophenyl)ethyl] borate.

Molecular Properties

Compound Nametris[2-(2,3,4-trifluorophenyl)ethyl] borate
PubChem CID140676501
Molecular FormulaC24H18BF9O3
Molecular Weight536.20 g/mol
Exact Mass536.12
IUPAC Nametris[2-(2,3,4-trifluorophenyl)ethyl] borate
SMILESFc1ccc(CCOB(OCCc2ccc(F)c(F)c2F)OCCc2ccc(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24H18BF9O3/c26-16-4-1-13(19(29)22(16)32)7-10-35-25(36-11-8-14-2-5-17(27)23(33)20(14)30)37-12-9-15-3-6-18(28)24(34)21(15)31/h1-6H,7-12H2
InChIKeyUDVXOUQVIDJHCW-UHFFFAOYSA-N
XLogP6.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.20
LogP ≤ 56.00
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-(2,3,4-trifluorophenyl)ethyl] borate?
The IUPAC name of tris[2-(2,3,4-trifluorophenyl)ethyl] borate (CID 140676501) is tris[2-(2,3,4-trifluorophenyl)ethyl] borate.
What is the SMILES notation for tris[2-(2,3,4-trifluorophenyl)ethyl] borate?
The canonical SMILES for tris[2-(2,3,4-trifluorophenyl)ethyl] borate is Fc1ccc(CCOB(OCCc2ccc(F)c(F)c2F)OCCc2ccc(F)c(F)c2F)c(F)c1F.
What is the InChIKey of tris[2-(2,3,4-trifluorophenyl)ethyl] borate?
The InChIKey is UDVXOUQVIDJHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BF9O3/c26-16-4-1-13(19(29)22(16)32)7-10-35-25(36-11-8-14-2-5-17(27)23(33)20(14)30)37-12-9-15-3-6-18(28)24(34)21(15)31/h1-6H,7-12H2.
What are the key properties of tris[2-(2,3,4-trifluorophenyl)ethyl] borate?
tris[2-(2,3,4-trifluorophenyl)ethyl] borate has a molecular weight of 536.20 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2,3,4-trifluorophenyl)ethyl] borate is sourced from PubChem (CID 140676501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).