ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate

C11H17F3N2O3 — CID 174139166

IUPACethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate
SMILESCCOC(=O)C(=CN)/C(=N/C(C)COC)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-4-19-10(17)8(5-15)9(11(12,13)14)16-7(2)6-18-3/h5,7H,4,6,15H2,1-3H3/b8-5?,16-9-
InChIKeySWHMLGREKHVQKM-JSOUMPFSSA-N
MW282.26 g/mol
LogP1.43
Rot. Bonds6

About ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate

ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate (PubChem CID 174139166) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate
PubChem CID174139166
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Nameethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate
SMILESCCOC(=O)C(=CN)/C(=N/C(C)COC)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-4-19-10(17)8(5-15)9(11(12,13)14)16-7(2)6-18-3/h5,7H,4,6,15H2,1-3H3/b8-5?,16-9-
InChIKeySWHMLGREKHVQKM-JSOUMPFSSA-N
XLogP1.43
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
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

(E)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)but-1-ene-1,2-diamine
CID 169213418
ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate
CID 174139191
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate
CID 169213537
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
CID 143575654
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
CID 169213573
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 2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetate
CID 155330526
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate?
The IUPAC name of ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate (CID 174139166) is ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate.
What is the SMILES notation for ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate?
The canonical SMILES for ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate is CCOC(=O)C(=CN)/C(=N/C(C)COC)C(F)(F)F.
What is the InChIKey of ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate?
The InChIKey is SWHMLGREKHVQKM-JSOUMPFSSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-4-19-10(17)8(5-15)9(11(12,13)14)16-7(2)6-18-3/h5,7H,4,6,15H2,1-3H3/b8-5?,16-9-.
What are the key properties of ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate?
ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate has a molecular weight of 282.26 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate is sourced from PubChem (CID 174139166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).