methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate

C10H18F3NO3 — CID 79396879

IUPACmethyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCCOCC(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-7(9(15)16-3)8(2)14-4-5-17-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyUBPTWAREMHQKLE-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.35
Rot. Bonds7

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

methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate (PubChem CID 79396879) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate
PubChem CID79396879
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCCOCC(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-7(9(15)16-3)8(2)14-4-5-17-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyUBPTWAREMHQKLE-UHFFFAOYSA-N
XLogP1.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate?
The IUPAC name of methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate (CID 79396879) is methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate?
The canonical SMILES for methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate is COC(=O)C(C)C(C)NCCOCC(F)(F)F.
What is the InChIKey of methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate?
The InChIKey is UBPTWAREMHQKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-7(9(15)16-3)8(2)14-4-5-17-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate?
methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate has a molecular weight of 257.25 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate is sourced from PubChem (CID 79396879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).