ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate

C12H19F3N2O2 — CID 174139191

IUPACethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(=CN)/C(=N/CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-5-19-10(18)8(6-16)9(12(13,14)15)17-7-11(2,3)4/h6H,5,7,16H2,1-4H3/b8-6?,17-9-
InChIKeyOXEARDBJXSHYQJ-MQLAQFGUSA-N
MW280.29 g/mol
LogP2.44
Rot. Bonds4

About ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate

ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate (PubChem CID 174139191) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate
PubChem CID174139191
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Nameethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(=CN)/C(=N/CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-5-19-10(18)8(6-16)9(12(13,14)15)17-7-11(2,3)4/h6H,5,7,16H2,1-4H3/b8-6?,17-9-
InChIKeyOXEARDBJXSHYQJ-MQLAQFGUSA-N
XLogP2.44
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.44
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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Related Compounds

ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate
CID 169213537
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 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
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
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid
CID 146921339

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate (CID 174139191) is ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate is CCOC(=O)C(=CN)/C(=N/CC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate?
The InChIKey is OXEARDBJXSHYQJ-MQLAQFGUSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-5-19-10(18)8(6-16)9(12(13,14)15)17-7-11(2,3)4/h6H,5,7,16H2,1-4H3/b8-6?,17-9-.
What are the key properties of ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate?
ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate has a molecular weight of 280.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 174139191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).