methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate

C10H16F3NO3 — CID 103251721

IUPACmethyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-8(9(15)16-2)3-4-14-5-6-17-7-10(11,12)13/h3,14H,4-7H2,1-2H3
InChIKeyBPKXSRJFYHDRBT-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.27
Rot. Bonds7

About methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate

methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate (PubChem CID 103251721) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate
PubChem CID103251721
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namemethyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate
SMILESCOC(=O)C(C)=CCNCCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-8(9(15)16-2)3-4-14-5-6-17-7-10(11,12)13/h3,14H,4-7H2,1-2H3
InChIKeyBPKXSRJFYHDRBT-UHFFFAOYSA-N
XLogP1.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate (CID 103251721) is methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate is COC(=O)C(C)=CCNCCOCC(F)(F)F.
What is the InChIKey of methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate?
The InChIKey is BPKXSRJFYHDRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-8(9(15)16-2)3-4-14-5-6-17-7-10(11,12)13/h3,14H,4-7H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate?
methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate has a molecular weight of 255.24 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate is sourced from PubChem (CID 103251721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).