ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate

C12H15ClFNO2 — CID 141053654

IUPACethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate
SMILESCCOC(=O)C(CC)c1cc(Cl)c(N)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-7(12(16)17-4-2)8-5-9(13)11(15)6-10(8)14/h5-7H,3-4,15H2,1-2H3
InChIKeyJOCVFWVGUCOBQS-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.12
Rot. Bonds4

About ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate

ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate (PubChem CID 141053654) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate
PubChem CID141053654
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Nameethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate
SMILESCCOC(=O)C(CC)c1cc(Cl)c(N)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-7(12(16)17-4-2)8-5-9(13)11(15)6-10(8)14/h5-7H,3-4,15H2,1-2H3
InChIKeyJOCVFWVGUCOBQS-UHFFFAOYSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-amino-2,6-dichlorobenzeneacetate
CID 67021638
Ethyl 2-(4-aminophenyl)propanoate
CID 118009
Ethyl 2-(4-amino-3-fluorophenyl)acetate
CID 59760056
Ethyl 2-(4-aminophenyl)butanoate
CID 12692883
Ethyl alpha-(3-chloro-4-aminophenyl)-propionate
CID 12854202
2-(4-Amino-3-chlorophenyl)butanoic acid
CID 67088002
Diethyl (4-amino-3-chlorophenyl)methylmalonate
CID 117643
Methyl (2-amino-4-chloro-5-fluorophenyl)acetate
CID 10900080
Methyl 2-(4-amino-2-fluorophenyl)propanoate
CID 13758005
Methyl 2-(4-amino-3-fluorophenyl)propanoate
CID 13758007
Ethyl 2-(4-amino-2-fluorophenyl)acetate
CID 15840528
Ethyl 4-amino-5-chloro-2-fluorophenylacetate
CID 17858807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate?
The IUPAC name of ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate (CID 141053654) is ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate.
What is the SMILES notation for ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate?
The canonical SMILES for ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate is CCOC(=O)C(CC)c1cc(Cl)c(N)cc1F.
What is the InChIKey of ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate?
The InChIKey is JOCVFWVGUCOBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-7(12(16)17-4-2)8-5-9(13)11(15)6-10(8)14/h5-7H,3-4,15H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate?
ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate has a molecular weight of 259.71 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-5-chloro-2-fluorophenyl)butanoate is sourced from PubChem (CID 141053654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).