ethyl 4-(4-chloro-3-fluorophenyl)butanoate

C12H14ClFO2 — CID 159928363

IUPACethyl 4-(4-chloro-3-fluorophenyl)butanoate
SMILESCCOC(=O)CCCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO2/c1-2-16-12(15)5-3-4-9-6-7-10(13)11(14)8-9/h6-8H,2-5H2,1H3
InChIKeyNZHXGFWNNYNSMR-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.36
Rot. Bonds5

About ethyl 4-(4-chloro-3-fluorophenyl)butanoate

ethyl 4-(4-chloro-3-fluorophenyl)butanoate (PubChem CID 159928363) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is ethyl 4-(4-chloro-3-fluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-3-fluorophenyl)butanoate
PubChem CID159928363
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Nameethyl 4-(4-chloro-3-fluorophenyl)butanoate
SMILESCCOC(=O)CCCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO2/c1-2-16-12(15)5-3-4-9-6-7-10(13)11(14)8-9/h6-8H,2-5H2,1H3
InChIKeyNZHXGFWNNYNSMR-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
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ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044
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ethyl 4-(4-hydroxyphenyl)butanoate
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CID 66895353
ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate
CID 134632674
ethyl 5-[3-(chloromethyl)phenyl]pentanoate
CID 129315336
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
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CID 122642075

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-3-fluorophenyl)butanoate?
The IUPAC name of ethyl 4-(4-chloro-3-fluorophenyl)butanoate (CID 159928363) is ethyl 4-(4-chloro-3-fluorophenyl)butanoate.
What is the SMILES notation for ethyl 4-(4-chloro-3-fluorophenyl)butanoate?
The canonical SMILES for ethyl 4-(4-chloro-3-fluorophenyl)butanoate is CCOC(=O)CCCc1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 4-(4-chloro-3-fluorophenyl)butanoate?
The InChIKey is NZHXGFWNNYNSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-2-16-12(15)5-3-4-9-6-7-10(13)11(14)8-9/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 4-(4-chloro-3-fluorophenyl)butanoate?
ethyl 4-(4-chloro-3-fluorophenyl)butanoate has a molecular weight of 244.69 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-3-fluorophenyl)butanoate is sourced from PubChem (CID 159928363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).