Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate

Name: Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₉BrFNO₃ — CID 79674030

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate

SMILESCOCCN(CCC(=O)OC)Cc1cc(F)cc(Br)c1

InChIInChI=1S/C14H19BrFNO3/c1-19-6-5-17(4-3-14(18)20-2)10-11-7-12(15)9-13(16)8-11/h7-9H,3-6,10H2,1-2H3

InChIKeyAHILUIPREMRCAK-UHFFFAOYSA-N

MW348.21 g/mol

LogP2.60

Rot. Bonds8

About Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate

Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate (PubChem CID 79674030) has the molecular formula C₁₄H₁₉BrFNO₃ and a molecular weight of 348.21 g/mol. Its IUPAC name is methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Name	Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
PubChem CID	79674030
Molecular Formula	C₁₄H₁₉BrFNO₃
Molecular Weight	348.21 g/mol
Exact Mass	347.05
IUPAC Name	methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate
SMILES	COCCN(CCC(=O)OC)Cc1cc(F)cc(Br)c1
InChI	InChI=1S/C14H19BrFNO3/c1-19-6-5-17(4-3-14(18)20-2)10-11-7-12(15)9-13(16)8-11/h7-9H,3-6,10H2,1-2H3
InChIKey	AHILUIPREMRCAK-UHFFFAOYSA-N
XLogP	2.60
TPSA	38.77 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.21
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate?

The IUPAC name of Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate (CID 79674030) is methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate.

What is the SMILES notation for Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate?

The canonical SMILES for Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)Cc1cc(F)cc(Br)c1.

What is the InChIKey of Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate?

The InChIKey is AHILUIPREMRCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO3/c1-19-6-5-17(4-3-14(18)20-2)10-11-7-12(15)9-13(16)8-11/h7-9H,3-6,10H2,1-2H3.

What are the key properties of Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate?

Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate has a molecular weight of 348.21 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[(3-bromo-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 79674030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 79674030 — identifiers, structure, computed properties (public domain)

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