ethyl 4-chloro-2-ethoxy-4-fluorobutanoate

C8H14ClFO3 — CID 121234721

IUPACethyl 4-chloro-2-ethoxy-4-fluorobutanoate
SMILESCCOC(=O)C(CC(F)Cl)OCC
InChIInChI=1S/C8H14ClFO3/c1-3-12-6(5-7(9)10)8(11)13-4-2/h6-7H,3-5H2,1-2H3
InChIKeyJSCXGLZQFLJBGI-UHFFFAOYSA-N
MW212.65 g/mol
LogP1.88
Rot. Bonds6

About ethyl 4-chloro-2-ethoxy-4-fluorobutanoate

ethyl 4-chloro-2-ethoxy-4-fluorobutanoate (PubChem CID 121234721) has the molecular formula C8H14ClFO3 and a molecular weight of 212.65 g/mol. Its IUPAC name is ethyl 4-chloro-2-ethoxy-4-fluorobutanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-ethoxy-4-fluorobutanoate
PubChem CID121234721
Molecular FormulaC8H14ClFO3
Molecular Weight212.65 g/mol
Exact Mass212.06
IUPAC Nameethyl 4-chloro-2-ethoxy-4-fluorobutanoate
SMILESCCOC(=O)C(CC(F)Cl)OCC
InChIInChI=1S/C8H14ClFO3/c1-3-12-6(5-7(9)10)8(11)13-4-2/h6-7H,3-5H2,1-2H3
InChIKeyJSCXGLZQFLJBGI-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-ethoxy-4-fluorobutanoate?
The IUPAC name of ethyl 4-chloro-2-ethoxy-4-fluorobutanoate (CID 121234721) is ethyl 4-chloro-2-ethoxy-4-fluorobutanoate.
What is the SMILES notation for ethyl 4-chloro-2-ethoxy-4-fluorobutanoate?
The canonical SMILES for ethyl 4-chloro-2-ethoxy-4-fluorobutanoate is CCOC(=O)C(CC(F)Cl)OCC.
What is the InChIKey of ethyl 4-chloro-2-ethoxy-4-fluorobutanoate?
The InChIKey is JSCXGLZQFLJBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClFO3/c1-3-12-6(5-7(9)10)8(11)13-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-ethoxy-4-fluorobutanoate?
ethyl 4-chloro-2-ethoxy-4-fluorobutanoate has a molecular weight of 212.65 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-ethoxy-4-fluorobutanoate is sourced from PubChem (CID 121234721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).