bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate

C12H8F6O4 — CID 54546995

IUPACbis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCC(F)(F)F)c1ccc(C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C12H8F6O4/c13-11(14,15)5-21-9(19)7-1-2-8(4-3-7)10(20)22-6-12(16,17)18/h1-4H,5-6H2
InChIKeyZHFJNGPLSHPUSW-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.12
Rot. Bonds4

About bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate

bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate (PubChem CID 54546995) has the molecular formula C12H8F6O4 and a molecular weight of 330.18 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
PubChem CID54546995
Molecular FormulaC12H8F6O4
Molecular Weight330.18 g/mol
Exact Mass330.03
IUPAC Namebis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCC(F)(F)F)c1ccc(C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C12H8F6O4/c13-11(14,15)5-21-9(19)7-1-2-8(4-3-7)10(20)22-6-12(16,17)18/h1-4H,5-6H2
InChIKeyZHFJNGPLSHPUSW-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate (CID 54546995) is bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate is O=C(OCC(F)(F)F)c1ccc(C(=O)OCC(F)(F)F)cc1.
What is the InChIKey of bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate?
The InChIKey is ZHFJNGPLSHPUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O4/c13-11(14,15)5-21-9(19)7-1-2-8(4-3-7)10(20)22-6-12(16,17)18/h1-4H,5-6H2.
What are the key properties of bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate?
bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate has a molecular weight of 330.18 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 54546995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).