bis(2,2,2-trifluoro-1-phenylethyl) butanedioate

C20H16F6O4 — CID 91723198

IUPACbis(2,2,2-trifluoro-1-phenylethyl) butanedioate
SMILESO=C(CCC(=O)OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H16F6O4/c21-19(22,23)17(13-7-3-1-4-8-13)29-15(27)11-12-16(28)30-18(20(24,25)26)14-9-5-2-6-10-14/h1-10,17-18H,11-12H2
InChIKeyKWZQDZZHVIDKIU-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.46
Rot. Bonds7

About bis(2,2,2-trifluoro-1-phenylethyl) butanedioate

bis(2,2,2-trifluoro-1-phenylethyl) butanedioate (PubChem CID 91723198) has the molecular formula C20H16F6O4 and a molecular weight of 434.33 g/mol. Its IUPAC name is bis(2,2,2-trifluoro-1-phenylethyl) butanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoro-1-phenylethyl) butanedioate
PubChem CID91723198
Molecular FormulaC20H16F6O4
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC Namebis(2,2,2-trifluoro-1-phenylethyl) butanedioate
SMILESO=C(CCC(=O)OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H16F6O4/c21-19(22,23)17(13-7-3-1-4-8-13)29-15(27)11-12-16(28)30-18(20(24,25)26)14-9-5-2-6-10-14/h1-10,17-18H,11-12H2
InChIKeyKWZQDZZHVIDKIU-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.46
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-trifluoro-1-phenylethyl) butanedioate?
The IUPAC name of bis(2,2,2-trifluoro-1-phenylethyl) butanedioate (CID 91723198) is bis(2,2,2-trifluoro-1-phenylethyl) butanedioate.
What is the SMILES notation for bis(2,2,2-trifluoro-1-phenylethyl) butanedioate?
The canonical SMILES for bis(2,2,2-trifluoro-1-phenylethyl) butanedioate is O=C(CCC(=O)OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoro-1-phenylethyl) butanedioate?
The InChIKey is KWZQDZZHVIDKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6O4/c21-19(22,23)17(13-7-3-1-4-8-13)29-15(27)11-12-16(28)30-18(20(24,25)26)14-9-5-2-6-10-14/h1-10,17-18H,11-12H2.
What are the key properties of bis(2,2,2-trifluoro-1-phenylethyl) butanedioate?
bis(2,2,2-trifluoro-1-phenylethyl) butanedioate has a molecular weight of 434.33 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoro-1-phenylethyl) butanedioate is sourced from PubChem (CID 91723198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).