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

C8H12F3NO2 — CID 86706054

IUPACmethyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate
SMILESCOC(=O)[C@@H](/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+/t6-/m0/s1
InChIKeyDBSTVOYFFBWIAF-JSTDCQMXSA-N
MW211.18 g/mol
LogP1.82
Rot. Bonds3

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

methyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate (PubChem CID 86706054) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate
PubChem CID86706054
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate
SMILESCOC(=O)[C@@H](/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+/t6-/m0/s1
InChIKeyDBSTVOYFFBWIAF-JSTDCQMXSA-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'}

Analyze methyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate (CID 86706054) is methyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate is COC(=O)[C@@H](/N=C/C(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate?
The InChIKey is DBSTVOYFFBWIAF-JSTDCQMXSA-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+/t6-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate?
methyl (2S)-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 (2S)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate is sourced from PubChem (CID 86706054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).