tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate

C21H12F6O2 — CID 71429877

IUPACtris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H12F6O2/c22-16-7-1-13(2-8-16)20(29-19(28)21(25,26)27,14-3-9-17(23)10-4-14)15-5-11-18(24)12-6-15/h1-12H
InChIKeyFODJVGYLABYQIG-UHFFFAOYSA-N
MW410.31 g/mol
LogP5.50
Rot. Bonds4

About tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate

tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 71429877) has the molecular formula C21H12F6O2 and a molecular weight of 410.31 g/mol. Its IUPAC name is tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate
PubChem CID71429877
Molecular FormulaC21H12F6O2
Molecular Weight410.31 g/mol
Exact Mass410.07
IUPAC Nametris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C21H12F6O2/c22-16-7-1-13(2-8-16)20(29-19(28)21(25,26)27,14-3-9-17(23)10-4-14)15-5-11-18(24)12-6-15/h1-12H
InChIKeyFODJVGYLABYQIG-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.31
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate (CID 71429877) is tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate is O=C(OC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is FODJVGYLABYQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6O2/c22-16-7-1-13(2-8-16)20(29-19(28)21(25,26)27,14-3-9-17(23)10-4-14)15-5-11-18(24)12-6-15/h1-12H.
What are the key properties of tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate?
tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 410.31 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-fluorophenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 71429877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).