ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate

C11H17F3N2O2 — CID 143575663

IUPACethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate
SMILESCCOC(=O)C(/C=N/CC(C)C)=C(N)C(F)(F)F
InChIInChI=1S/C11H17F3N2O2/c1-4-18-10(17)8(6-16-5-7(2)3)9(15)11(12,13)14/h6-7H,4-5,15H2,1-3H3/b9-8?,16-6+
InChIKeyWGUKMHVDRBUOMT-ALVBDMDPSA-N
MW266.26 g/mol
LogP2.05
Rot. Bonds5

About ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate

ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate (PubChem CID 143575663) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate
PubChem CID143575663
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Nameethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate
SMILESCCOC(=O)C(/C=N/CC(C)C)=C(N)C(F)(F)F
InChIInChI=1S/C11H17F3N2O2/c1-4-18-10(17)8(6-16-5-7(2)3)9(15)11(12,13)14/h6-7H,4-5,15H2,1-3H3/b9-8?,16-6+
InChIKeyWGUKMHVDRBUOMT-ALVBDMDPSA-N
XLogP2.05
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate?
The IUPAC name of ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate (CID 143575663) is ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate.
What is the SMILES notation for ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate?
The canonical SMILES for ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate is CCOC(=O)C(/C=N/CC(C)C)=C(N)C(F)(F)F.
What is the InChIKey of ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate?
The InChIKey is WGUKMHVDRBUOMT-ALVBDMDPSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c1-4-18-10(17)8(6-16-5-7(2)3)9(15)11(12,13)14/h6-7H,4-5,15H2,1-3H3/b9-8?,16-6+.
What are the key properties of ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate?
ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate has a molecular weight of 266.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate is sourced from PubChem (CID 143575663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).