ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate

C12H15ClFNO2 — CID 115257506

IUPACethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate
SMILESCCOC(=O)CNCCc1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClFNO2/c1-2-17-12(16)8-15-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyLMRNRHQMOAXGHW-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.17
Rot. Bonds6

About ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate

ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate (PubChem CID 115257506) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate
PubChem CID115257506
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Nameethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate
SMILESCCOC(=O)CNCCc1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClFNO2/c1-2-17-12(16)8-15-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyLMRNRHQMOAXGHW-UHFFFAOYSA-N
XLogP2.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]acetate
CID 28578934
ethyl 2-[(2,5-dichlorophenyl)methylamino]acetate
CID 65315908
ethyl 2-[(2-amino-5-chlorophenyl)methylamino]acetate
CID 121221786
2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 82491545
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 2-[2-(2-methylphenyl)ethylamino]acetate
CID 67794588
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 62537294
1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96662686
ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
ethyl 2-[2-(2,5-dimethoxyphenyl)ethylamino]acetate
CID 115257468
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea
CID 115192937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate?
The IUPAC name of ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate (CID 115257506) is ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate.
What is the SMILES notation for ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate?
The canonical SMILES for ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate is CCOC(=O)CNCCc1cc(Cl)ccc1F.
What is the InChIKey of ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate?
The InChIKey is LMRNRHQMOAXGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-2-17-12(16)8-15-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,15H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate?
ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate has a molecular weight of 259.71 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate is sourced from PubChem (CID 115257506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).