bis(2,2,2-trifluoroethyl) pentanedioate

C9H10F6O4 — CID 86173207

IUPACbis(2,2,2-trifluoroethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C9H10F6O4/c10-8(11,12)4-18-6(16)2-1-3-7(17)19-5-9(13,14)15/h1-5H2
InChIKeyCCKFMJIOIXFTMV-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.37
Rot. Bonds6

About bis(2,2,2-trifluoroethyl) pentanedioate

bis(2,2,2-trifluoroethyl) pentanedioate (PubChem CID 86173207) has the molecular formula C9H10F6O4 and a molecular weight of 296.16 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) pentanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) pentanedioate
PubChem CID86173207
Molecular FormulaC9H10F6O4
Molecular Weight296.16 g/mol
Exact Mass296.05
IUPAC Namebis(2,2,2-trifluoroethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C9H10F6O4/c10-8(11,12)4-18-6(16)2-1-3-7(17)19-5-9(13,14)15/h1-5H2
InChIKeyCCKFMJIOIXFTMV-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.37
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) pentanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) pentanedioate (CID 86173207) is bis(2,2,2-trifluoroethyl) pentanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) pentanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) pentanedioate?
The InChIKey is CCKFMJIOIXFTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O4/c10-8(11,12)4-18-6(16)2-1-3-7(17)19-5-9(13,14)15/h1-5H2.
What are the key properties of bis(2,2,2-trifluoroethyl) pentanedioate?
bis(2,2,2-trifluoroethyl) pentanedioate has a molecular weight of 296.16 g/mol, XLogP of 2.37, 6 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) pentanedioate is sourced from PubChem (CID 86173207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).