ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate

C6H8F4O4 — CID 22218151

IUPACethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate
SMILESCCOC(=O)C(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C6H8F4O4/c1-2-14-4(11)3(7)5(12,13)6(8,9)10/h3,12-13H,2H2,1H3
InChIKeyBITJDAQICIQMSQ-UHFFFAOYSA-N
MW220.12 g/mol
LogP0.13
Rot. Bonds3

About ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate

ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate (PubChem CID 22218151) has the molecular formula C6H8F4O4 and a molecular weight of 220.12 g/mol. Its IUPAC name is ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate
PubChem CID22218151
Molecular FormulaC6H8F4O4
Molecular Weight220.12 g/mol
Exact Mass220.04
IUPAC Nameethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate
SMILESCCOC(=O)C(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C6H8F4O4/c1-2-14-4(11)3(7)5(12,13)6(8,9)10/h3,12-13H,2H2,1H3
InChIKeyBITJDAQICIQMSQ-UHFFFAOYSA-N
XLogP0.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate?
The IUPAC name of ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate (CID 22218151) is ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate.
What is the SMILES notation for ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate?
The canonical SMILES for ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate is CCOC(=O)C(F)C(O)(O)C(F)(F)F.
What is the InChIKey of ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate?
The InChIKey is BITJDAQICIQMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F4O4/c1-2-14-4(11)3(7)5(12,13)6(8,9)10/h3,12-13H,2H2,1H3.
What are the key properties of ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate?
ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate has a molecular weight of 220.12 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,4,4-tetrafluoro-3,3-dihydroxybutanoate is sourced from PubChem (CID 22218151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).