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

C9H14F3NO2 — CID 103235309

IUPACmethyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate
SMILESCCC(=CCNCC(F)(F)F)C(=O)OC
InChIInChI=1S/C9H14F3NO2/c1-3-7(8(14)15-2)4-5-13-6-9(10,11)12/h4,13H,3,5-6H2,1-2H3
InChIKeyCLJTYSFLARSYDY-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.65
Rot. Bonds5

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

methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate (PubChem CID 103235309) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate
PubChem CID103235309
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namemethyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate
SMILESCCC(=CCNCC(F)(F)F)C(=O)OC
InChIInChI=1S/C9H14F3NO2/c1-3-7(8(14)15-2)4-5-13-6-9(10,11)12/h4,13H,3,5-6H2,1-2H3
InChIKeyCLJTYSFLARSYDY-UHFFFAOYSA-N
XLogP1.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate (CID 103235309) is methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate is CCC(=CCNCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate?
The InChIKey is CLJTYSFLARSYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-3-7(8(14)15-2)4-5-13-6-9(10,11)12/h4,13H,3,5-6H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate?
methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate has a molecular weight of 225.21 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate is sourced from PubChem (CID 103235309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).