ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate

C12H14ClFO3 — CID 116863125

IUPACethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
SMILESCCOC(=O)C(Cl)c1ccc(OCC)c(F)c1
InChIInChI=1S/C12H14ClFO3/c1-3-16-10-6-5-8(7-9(10)14)11(13)12(15)17-4-2/h5-7,11H,3-4H2,1-2H3
InChIKeySWIVRXYAUUPHMG-UHFFFAOYSA-N
MW260.69 g/mol
LogP3.07
Rot. Bonds5

About ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate

ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate (PubChem CID 116863125) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
PubChem CID116863125
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Nameethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
SMILESCCOC(=O)C(Cl)c1ccc(OCC)c(F)c1
InChIInChI=1S/C12H14ClFO3/c1-3-16-10-6-5-8(7-9(10)14)11(13)12(15)17-4-2/h5-7,11H,3-4H2,1-2H3
InChIKeySWIVRXYAUUPHMG-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-ethoxy-3-fluorophenyl)butanoate
CID 116964396
2-amino-2-(4-ethoxy-3-fluorophenyl)-N,N-dimethylacetamide
CID 116850116
2-amino-2-(4-ethoxy-3-fluorophenyl)ethanol
CID 82282191
3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 116942807
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
CID 82288310
ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981
3-amino-3-(4-ethoxy-3-fluorophenyl)propanehydrazide
CID 116848774
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
ethyl 2-chloro-2-(6-methylnaphthalen-2-yl)acetate
CID 116863158
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
2-chloro-2-(3-chloro-4-ethoxyphenyl)acetic acid
CID 82296775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate?
The IUPAC name of ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate (CID 116863125) is ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate is CCOC(=O)C(Cl)c1ccc(OCC)c(F)c1.
What is the InChIKey of ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate?
The InChIKey is SWIVRXYAUUPHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-3-16-10-6-5-8(7-9(10)14)11(13)12(15)17-4-2/h5-7,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate?
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate has a molecular weight of 260.69 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate is sourced from PubChem (CID 116863125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).