ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate

C9H14F3NO2 — CID 150951259

IUPACethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(=CN(C)C)CC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-4-15-8(14)7(6-13(2)3)5-9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyLKDLOUOGUWABOC-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.95
Rot. Bonds4

About ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate

ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate (PubChem CID 150951259) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate
PubChem CID150951259
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Nameethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(=CN(C)C)CC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-4-15-8(14)7(6-13(2)3)5-9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyLKDLOUOGUWABOC-UHFFFAOYSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate
CID 88999258
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007
ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate
CID 87523307
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate
CID 172820784
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate
CID 143930726
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
ethyl (2Z,4E)-5-(dimethylamino)-2-ethylpenta-2,4-dienoate
CID 58644957

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate (CID 150951259) is ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate is CCOC(=O)C(=CN(C)C)CC(F)(F)F.
What is the InChIKey of ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate?
The InChIKey is LKDLOUOGUWABOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-4-15-8(14)7(6-13(2)3)5-9(10,11)12/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate?
ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate has a molecular weight of 225.21 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 150951259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).