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

C9H15BrF3NO3 — CID 103492218

IUPACmethyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate
SMILESCOC(=O)C(Br)CNCCCOCC(F)(F)F
InChIInChI=1S/C9H15BrF3NO3/c1-16-8(15)7(10)5-14-3-2-4-17-6-9(11,12)13/h7,14H,2-6H2,1H3
InChIKeyDOZKXASJIOHDJB-UHFFFAOYSA-N
MW322.12 g/mol
LogP1.48
Rot. Bonds8

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

methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate (PubChem CID 103492218) has the molecular formula C9H15BrF3NO3 and a molecular weight of 322.12 g/mol. Its IUPAC name is methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate
PubChem CID103492218
Molecular FormulaC9H15BrF3NO3
Molecular Weight322.12 g/mol
Exact Mass321.02
IUPAC Namemethyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate
SMILESCOC(=O)C(Br)CNCCCOCC(F)(F)F
InChIInChI=1S/C9H15BrF3NO3/c1-16-8(15)7(10)5-14-3-2-4-17-6-9(11,12)13/h7,14H,2-6H2,1H3
InChIKeyDOZKXASJIOHDJB-UHFFFAOYSA-N
XLogP1.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 51.48
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-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate
CID 103251698
methyl 3-(3-aminopropylamino)-2-bromopropanoate
CID 103248096
2-chloro-3-methoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
CID 65024338
methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
4,4-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propylamino]pentan-2-ol
CID 107152188
methyl 2-chloro-3-[3-(2-methoxyethoxy)propylamino]propanoate
CID 103491945
methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate
CID 103234576
2-methyl-3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
CID 63966064
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate
CID 106731485
N-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 103208056
N'-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 103208163

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate (CID 103492218) is methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate is COC(=O)C(Br)CNCCCOCC(F)(F)F.
What is the InChIKey of methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate?
The InChIKey is DOZKXASJIOHDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NO3/c1-16-8(15)7(10)5-14-3-2-4-17-6-9(11,12)13/h7,14H,2-6H2,1H3.
What are the key properties of methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate?
methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate has a molecular weight of 322.12 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate is sourced from PubChem (CID 103492218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).