ethyl 3-(2-chlorophenyl)-3-fluoropropanoate

C11H12ClFO2 — CID 12566381

IUPACethyl 3-(2-chlorophenyl)-3-fluoropropanoate
SMILESCCOC(=O)CC(F)c1ccccc1Cl
InChIInChI=1S/C11H12ClFO2/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,10H,2,7H2,1H3
InChIKeySHTLMNIKNBBNKW-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.30
Rot. Bonds4

About ethyl 3-(2-chlorophenyl)-3-fluoropropanoate

ethyl 3-(2-chlorophenyl)-3-fluoropropanoate (PubChem CID 12566381) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-3-fluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-3-fluoropropanoate
PubChem CID12566381
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Nameethyl 3-(2-chlorophenyl)-3-fluoropropanoate
SMILESCCOC(=O)CC(F)c1ccccc1Cl
InChIInChI=1S/C11H12ClFO2/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,10H,2,7H2,1H3
InChIKeySHTLMNIKNBBNKW-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3-(2-chlorophenyl)-3-fluoropropanoate 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

Ethyl 3-phenylpropionate
CID 16237
3-(3-Chlorophenyl)propanoic acid
CID 177164
o-Chlorophenylacetic acid
CID 17124
beta-(p-Chlorophenyl)propionic acid
CID 123137
Chlorfenprop-methyl
CID 26693
3-(2-Chlorophenyl)propanoic acid
CID 95676
2-Chloro-6-fluorophenylacetic acid
CID 123464
2-(2-Chloro-4-fluorophenyl)acetic acid
CID 2725061
Methyl (2-chlorophenyl)acetate
CID 93683
Methyl 4-chlorophenylacetate
CID 104196
Ethyl (4-chlorophenyl)acetate
CID 84177
Methyl 2,6-dichlorophenylacetate
CID 2734107

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-3-fluoropropanoate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-3-fluoropropanoate (CID 12566381) is ethyl 3-(2-chlorophenyl)-3-fluoropropanoate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-3-fluoropropanoate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-3-fluoropropanoate is CCOC(=O)CC(F)c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-3-fluoropropanoate?
The InChIKey is SHTLMNIKNBBNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-3-fluoropropanoate?
ethyl 3-(2-chlorophenyl)-3-fluoropropanoate has a molecular weight of 230.67 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-3-fluoropropanoate is sourced from PubChem (CID 12566381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).