ethyl 3,3,4,4-tetrafluorobutanoate

C6H8F4O2 — CID 10888695

IUPACethyl 3,3,4,4-tetrafluorobutanoate
SMILESCCOC(=O)CC(F)(F)C(F)F
InChIInChI=1S/C6H8F4O2/c1-2-12-4(11)3-6(9,10)5(7)8/h5H,2-3H2,1H3
InChIKeyZRBVCJHDDZODQR-UHFFFAOYSA-N
MW188.12 g/mol
LogP1.84
Rot. Bonds4

About ethyl 3,3,4,4-tetrafluorobutanoate

ethyl 3,3,4,4-tetrafluorobutanoate (PubChem CID 10888695) has the molecular formula C6H8F4O2 and a molecular weight of 188.12 g/mol. Its IUPAC name is ethyl 3,3,4,4-tetrafluorobutanoate.

Molecular Properties

Compound Nameethyl 3,3,4,4-tetrafluorobutanoate
PubChem CID10888695
Molecular FormulaC6H8F4O2
Molecular Weight188.12 g/mol
Exact Mass188.05
IUPAC Nameethyl 3,3,4,4-tetrafluorobutanoate
SMILESCCOC(=O)CC(F)(F)C(F)F
InChIInChI=1S/C6H8F4O2/c1-2-12-4(11)3-6(9,10)5(7)8/h5H,2-3H2,1H3
InChIKeyZRBVCJHDDZODQR-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.12
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,4,4-tetrafluorobutanoate?
The IUPAC name of ethyl 3,3,4,4-tetrafluorobutanoate (CID 10888695) is ethyl 3,3,4,4-tetrafluorobutanoate.
What is the SMILES notation for ethyl 3,3,4,4-tetrafluorobutanoate?
The canonical SMILES for ethyl 3,3,4,4-tetrafluorobutanoate is CCOC(=O)CC(F)(F)C(F)F.
What is the InChIKey of ethyl 3,3,4,4-tetrafluorobutanoate?
The InChIKey is ZRBVCJHDDZODQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F4O2/c1-2-12-4(11)3-6(9,10)5(7)8/h5H,2-3H2,1H3.
What are the key properties of ethyl 3,3,4,4-tetrafluorobutanoate?
ethyl 3,3,4,4-tetrafluorobutanoate has a molecular weight of 188.12 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,4,4-tetrafluorobutanoate is sourced from PubChem (CID 10888695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).