methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate

C8H13BrF3NO3 — CID 103251698

IUPACmethyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNCCOCC(F)(F)F
InChIInChI=1S/C8H13BrF3NO3/c1-15-7(14)6(9)4-13-2-3-16-5-8(10,11)12/h6,13H,2-5H2,1H3
InChIKeyHBOBDDLNOSZLMG-UHFFFAOYSA-N
MW308.09 g/mol
LogP1.09
Rot. Bonds7

About methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate

methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate (PubChem CID 103251698) has the molecular formula C8H13BrF3NO3 and a molecular weight of 308.09 g/mol. Its IUPAC name is methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate
PubChem CID103251698
Molecular FormulaC8H13BrF3NO3
Molecular Weight308.09 g/mol
Exact Mass307.00
IUPAC Namemethyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNCCOCC(F)(F)F
InChIInChI=1S/C8H13BrF3NO3/c1-15-7(14)6(9)4-13-2-3-16-5-8(10,11)12/h6,13H,2-5H2,1H3
InChIKeyHBOBDDLNOSZLMG-UHFFFAOYSA-N
XLogP1.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.09
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate
CID 103492218
methyl 3-(3-aminopropylamino)-2-bromopropanoate
CID 103248096
N'-hydroxy-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanimidamide
CID 77028730
methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
2-(2-methoxyethylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 79281292
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate
CID 103491950
N-(2-methoxyethyl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine
CID 103208171
methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate
CID 103234576
2-chloro-3-methoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
CID 65024338
2-(2-methylprop-2-enoxy)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 114467774
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
CID 103251702

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate (CID 103251698) is methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate is COC(=O)C(Br)CNCCOCC(F)(F)F.
What is the InChIKey of methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate?
The InChIKey is HBOBDDLNOSZLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF3NO3/c1-15-7(14)6(9)4-13-2-3-16-5-8(10,11)12/h6,13H,2-5H2,1H3.
What are the key properties of methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate?
methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate has a molecular weight of 308.09 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate is sourced from PubChem (CID 103251698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).