methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate

C9H14F3NO3 — CID 103261636

IUPACmethyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate
SMILESCCC(=CCNOCC(F)(F)F)C(=O)OC
InChIInChI=1S/C9H14F3NO3/c1-3-7(8(14)15-2)4-5-13-16-6-9(10,11)12/h4,13H,3,5-6H2,1-2H3
InChIKeyXUMZQGSUKHXGDG-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.58
Rot. Bonds6

About methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate

methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate (PubChem CID 103261636) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate
PubChem CID103261636
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namemethyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate
SMILESCCC(=CCNOCC(F)(F)F)C(=O)OC
InChIInChI=1S/C9H14F3NO3/c1-3-7(8(14)15-2)4-5-13-16-6-9(10,11)12/h4,13H,3,5-6H2,1-2H3
InChIKeyXUMZQGSUKHXGDG-UHFFFAOYSA-N
XLogP1.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.58
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate (CID 103261636) is methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate is CCC(=CCNOCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate?
The InChIKey is XUMZQGSUKHXGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-3-7(8(14)15-2)4-5-13-16-6-9(10,11)12/h4,13H,3,5-6H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate?
methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate has a molecular weight of 241.21 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate is sourced from PubChem (CID 103261636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).