ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate

C11H17F3N2O3 — CID 169213537

IUPACethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate
SMILESCCOC(=O)C(=C/N)/C(=N/CC(C)(C)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-4-19-9(17)7(5-15)8(11(12,13)14)16-6-10(2,3)18/h5,18H,4,6,15H2,1-3H3/b7-5+,16-8-
InChIKeyOHPUSLRMQHZPEH-PXFWCYKISA-N
MW282.26 g/mol
LogP1.17
Rot. Bonds5

About ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate

ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate (PubChem CID 169213537) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate
PubChem CID169213537
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Nameethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate
SMILESCCOC(=O)C(=C/N)/C(=N/CC(C)(C)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-4-19-9(17)7(5-15)8(11(12,13)14)16-6-10(2,3)18/h5,18H,4,6,15H2,1-3H3/b7-5+,16-8-
InChIKeyOHPUSLRMQHZPEH-PXFWCYKISA-N
XLogP1.17
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate
CID 174139191
ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate
CID 174139166
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
CID 169213573
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
CID 143575654
ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-[3-methyl-2-[(1Z)-penta-1,3,4-trienyl]phenyl]iminobutanoate
CID 176547425
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate?
The IUPAC name of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate (CID 169213537) is ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate.
What is the SMILES notation for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate?
The canonical SMILES for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate is CCOC(=O)C(=C/N)/C(=N/CC(C)(C)O)C(F)(F)F.
What is the InChIKey of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate?
The InChIKey is OHPUSLRMQHZPEH-PXFWCYKISA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-4-19-9(17)7(5-15)8(11(12,13)14)16-6-10(2,3)18/h5,18H,4,6,15H2,1-3H3/b7-5+,16-8-.
What are the key properties of ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate?
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate has a molecular weight of 282.26 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate is sourced from PubChem (CID 169213537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).