ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate

C13H17BrFNO2 — CID 114068380

IUPACethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
SMILESCCOC(=O)CCNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO2/c1-3-18-13(17)6-7-16-9(2)11-5-4-10(15)8-12(11)14/h4-5,8-9,16H,3,6-7H2,1-2H3
InChIKeyKWECJXJGSWYPIV-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.19
Rot. Bonds6

About ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate

ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate (PubChem CID 114068380) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
PubChem CID114068380
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nameethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
SMILESCCOC(=O)CCNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO2/c1-3-18-13(17)6-7-16-9(2)11-5-4-10(15)8-12(11)14/h4-5,8-9,16H,3,6-7H2,1-2H3
InChIKeyKWECJXJGSWYPIV-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-ethylpropanamide
CID 114068412
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 103777824
ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate
CID 88937096
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
CID 81378408
tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
CID 103917117
1-(2-bromo-4-fluorophenyl)-N-(2-ethylsulfinylethyl)ethanamine
CID 103783157
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 114060842
N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 103775939
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate?
The IUPAC name of ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate (CID 114068380) is ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate?
The canonical SMILES for ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate is CCOC(=O)CCNC(C)c1ccc(F)cc1Br.
What is the InChIKey of ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate?
The InChIKey is KWECJXJGSWYPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-18-13(17)6-7-16-9(2)11-5-4-10(15)8-12(11)14/h4-5,8-9,16H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate?
ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate has a molecular weight of 318.19 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate is sourced from PubChem (CID 114068380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).