methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate

C12H15ClFNO2 — CID 43139693

IUPACmethyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-8(15-6-5-12(16)17-2)9-3-4-11(14)10(13)7-9/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyFRKFQTRKJIPRCQ-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.69
Rot. Bonds5

About methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate

methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate (PubChem CID 43139693) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
PubChem CID43139693
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-8(15-6-5-12(16)17-2)9-3-4-11(14)10(13)7-9/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyFRKFQTRKJIPRCQ-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(3-chloro-4-fluorophenyl)ethylamino]acetate
CID 43200173
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-N-cyclopropylpropanamide
CID 79394985
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093
ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
CID 60647930
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
1-(3-chloro-4-fluorophenyl)-N-methoxyethanamine
CID 78968847
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62634676

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate?
The IUPAC name of methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate (CID 43139693) is methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate?
The canonical SMILES for methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate is COC(=O)CCNC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate?
The InChIKey is FRKFQTRKJIPRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-8(15-6-5-12(16)17-2)9-3-4-11(14)10(13)7-9/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate?
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate has a molecular weight of 259.71 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate is sourced from PubChem (CID 43139693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).