ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate

C12H15ClFNO2 — CID 67339471

IUPACethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate
SMILESCCOC(=O)C(CN)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)11(14)6-8/h3-4,6,9H,2,5,7,15H2,1H3
InChIKeyVWGGPFGRJZZILS-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate

ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate (PubChem CID 67339471) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate
PubChem CID67339471
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Nameethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate
SMILESCCOC(=O)C(CN)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFNO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)11(14)6-8/h3-4,6,9H,2,5,7,15H2,1H3
InChIKeyVWGGPFGRJZZILS-UHFFFAOYSA-N
XLogP2.16
TPSA52.32 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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Phenylalanine, 4-chloro-, methyl ester
CID 26532
Baclofen zwitterion
CID 78422631
4-Chloro-DL-phenylalanine methyl ester hydrochloride
CID 2733277
Methyl 3-amino-3-(4-chlorophenyl)-propionate
CID 3704340
(R)-5-Amino-3-(4-chloro-phenyl)-pentanoic acid
CID 10491829
Ethyl 4-amino-2-(4-chlorophenyl)butanoate--hydrogen chloride (1/1)
CID 48211
Ethyl 3-amino-2-benzylpropanoate
CID 19611763
(S)-Methyl 3-amino-3-(4-chlorophenyl)propanoate
CID 2400961
(S)-5-Amino-3-(4-chloro-phenyl)-pentanoic acid
CID 10082474
CID 16194369
CID 16194369
DL-4-Chlorophenylalanine ethyl ester hydrochloride
CID 2723926
Ethyl 3-amino-3-(2-chlorophenyl)propanoate
CID 587822

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate (CID 67339471) is ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate is CCOC(=O)C(CN)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate?
The InChIKey is VWGGPFGRJZZILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)11(14)6-8/h3-4,6,9H,2,5,7,15H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate?
ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate has a molecular weight of 259.71 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-(4-chloro-3-fluorophenyl)propanoate is sourced from PubChem (CID 67339471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).