methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate

C7H11ClF3NO3 — CID 103491950

IUPACmethyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate
SMILESCOC(=O)C(Cl)CNCCOC(F)(F)F
InChIInChI=1S/C7H11ClF3NO3/c1-14-6(13)5(8)4-12-2-3-15-7(9,10)11/h5,12H,2-4H2,1H3
InChIKeyIXPBNMGDAGOYHP-UHFFFAOYSA-N
MW249.62 g/mol
LogP0.89
Rot. Bonds6

About methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate

methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate (PubChem CID 103491950) has the molecular formula C7H11ClF3NO3 and a molecular weight of 249.62 g/mol. Its IUPAC name is methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate
PubChem CID103491950
Molecular FormulaC7H11ClF3NO3
Molecular Weight249.62 g/mol
Exact Mass249.04
IUPAC Namemethyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate
SMILESCOC(=O)C(Cl)CNCCOC(F)(F)F
InChIInChI=1S/C7H11ClF3NO3/c1-14-6(13)5(8)4-12-2-3-15-7(9,10)11/h5,12H,2-4H2,1H3
InChIKeyIXPBNMGDAGOYHP-UHFFFAOYSA-N
XLogP0.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 50.89
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'}

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Related Compounds

methyl 2-chloro-3-[3-(2-methoxyethoxy)propylamino]propanoate
CID 103491945
methyl 2-chloro-3-(nonylamino)propanoate
CID 103491742
methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 107914054
2-[2-(trifluoromethoxy)ethylamino]ethylurea
CID 83113028
methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate
CID 103251698
methyl 2-iodo-3-(2-methoxyethylamino)propanoate
CID 103492044
2-(trifluoromethoxy)ethylurea
CID 131225743
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491693
methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate
CID 103492989
methyl 2-chloro-3-(2-methoxyethylsulfonylamino)propanoate
CID 103493525
methyl 2-chloro-3-(methanesulfonamido)propanoate
CID 103493482
methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate
CID 103491904

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate?
The IUPAC name of methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate (CID 103491950) is methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate is COC(=O)C(Cl)CNCCOC(F)(F)F.
What is the InChIKey of methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate?
The InChIKey is IXPBNMGDAGOYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3NO3/c1-14-6(13)5(8)4-12-2-3-15-7(9,10)11/h5,12H,2-4H2,1H3.
What are the key properties of methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate?
methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate has a molecular weight of 249.62 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[2-(trifluoromethoxy)ethylamino]propanoate is sourced from PubChem (CID 103491950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).