bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate

C9H8F6O6 — CID 88549550

IUPACbis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate
SMILESO=COC(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H8F6O6/c10-8(11,12)2-19-6(17)1-5(21-4-16)7(18)20-3-9(13,14)15/h4-5H,1-3H2
InChIKeySATLFWISAJVYTC-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.13
Rot. Bonds7

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

bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate (PubChem CID 88549550) has the molecular formula C9H8F6O6 and a molecular weight of 326.15 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate
PubChem CID88549550
Molecular FormulaC9H8F6O6
Molecular Weight326.15 g/mol
Exact Mass326.02
IUPAC Namebis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate
SMILESO=COC(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H8F6O6/c10-8(11,12)2-19-6(17)1-5(21-4-16)7(18)20-3-9(13,14)15/h4-5H,1-3H2
InChIKeySATLFWISAJVYTC-UHFFFAOYSA-N
XLogP1.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoroethyl 3,3,3-trichloro-2-formyloxypropanoate
CID 173357697
bis(2,2,2-trifluoroethyl) 2-methylsulfonyloxybutanedioate
CID 88550119
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
2,2,2-trifluoroethyl 2-methylbut-3-enoate
CID 88901214
2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 15170731
2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559844
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
CID 162536281
1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate
CID 139675896
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
CID 15170730
2,2,2-trifluoroethyl 3-azidobutanoate
CID 102294177

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate (CID 88549550) is bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate is O=COC(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate?
The InChIKey is SATLFWISAJVYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O6/c10-8(11,12)2-19-6(17)1-5(21-4-16)7(18)20-3-9(13,14)15/h4-5H,1-3H2.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate?
bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate has a molecular weight of 326.15 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-formyloxybutanedioate is sourced from PubChem (CID 88549550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).