methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate

C8H12F3NO2 — CID 123814865

IUPACmethyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate
SMILESCOC(=O)C(/N=C/C(F)(F)F)C(C)C
InChIInChI=1S/C8H12F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h4-6H,1-3H3/b12-4+
InChIKeyDBSTVOYFFBWIAF-UUILKARUSA-N
MW211.18 g/mol
LogP1.82
Rot. Bonds3

About methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate

methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate (PubChem CID 123814865) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate
PubChem CID123814865
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate
SMILESCOC(=O)C(/N=C/C(F)(F)F)C(C)C
InChIInChI=1S/C8H12F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h4-6H,1-3H3/b12-4+
InChIKeyDBSTVOYFFBWIAF-UUILKARUSA-N
XLogP1.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate (CID 123814865) is methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate is COC(=O)C(/N=C/C(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate?
The InChIKey is DBSTVOYFFBWIAF-UUILKARUSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h4-6H,1-3H3/b12-4+.
What are the key properties of methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate?
methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate has a molecular weight of 211.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate is sourced from PubChem (CID 123814865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).