bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate

C12H15F6NO5 — CID 11122136

IUPACbis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate
SMILESCOC(NC(C)C)=C(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H15F6NO5/c1-6(2)19-8(22-3)7(9(20)23-4-11(13,14)15)10(21)24-5-12(16,17)18/h6,19H,4-5H2,1-3H3
InChIKeyFODXKNJSAOZXOK-UHFFFAOYSA-N
MW367.24 g/mol
LogP2.05
Rot. Bonds7

About bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate

bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate (PubChem CID 11122136) has the molecular formula C12H15F6NO5 and a molecular weight of 367.24 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate
PubChem CID11122136
Molecular FormulaC12H15F6NO5
Molecular Weight367.24 g/mol
Exact Mass367.09
IUPAC Namebis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate
SMILESCOC(NC(C)C)=C(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H15F6NO5/c1-6(2)19-8(22-3)7(9(20)23-4-11(13,14)15)10(21)24-5-12(16,17)18/h6,19H,4-5H2,1-3H3
InChIKeyFODXKNJSAOZXOK-UHFFFAOYSA-N
XLogP2.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate with MolForge

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Related Compounds

methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
CID 65168435
2,2,2-trifluoroethyl N-methoxycarbamate
CID 65168313
3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
CID 140799780
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
CID 18939209
2,2,2-trifluoroethyl N-(2-methoxypropyl)carbamate
CID 102701054
2,2,2-trifluoroethyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 142714214
2,2,2-trifluoroethyl 2-oxo-2-[2-[[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]amino]ethylamino]acetate
CID 88924126
2,2,2-trifluoroethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672142
dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate
CID 146296842
dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate
CID 139675896

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate (CID 11122136) is bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate is COC(NC(C)C)=C(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate?
The InChIKey is FODXKNJSAOZXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6NO5/c1-6(2)19-8(22-3)7(9(20)23-4-11(13,14)15)10(21)24-5-12(16,17)18/h6,19H,4-5H2,1-3H3.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate?
bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate has a molecular weight of 367.24 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-[methoxy-(propan-2-ylamino)methylidene]propanedioate is sourced from PubChem (CID 11122136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).