tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate

C10H15F3O3 — CID 86668885

IUPACtert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate
SMILESC=C[C@H](OCC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-5-7(10(11,12)13)15-6-8(14)16-9(2,3)4/h5,7H,1,6H2,2-4H3/t7-/m0/s1
InChIKeyMWUCVUDHOLYUAM-ZETCQYMHSA-N
MW240.22 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate

tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate (PubChem CID 86668885) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate
PubChem CID86668885
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Nametert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate
SMILESC=C[C@H](OCC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-5-7(10(11,12)13)15-6-8(14)16-9(2,3)4/h5,7H,1,6H2,2-4H3/t7-/m0/s1
InChIKeyMWUCVUDHOLYUAM-ZETCQYMHSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate 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 tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate (CID 86668885) is tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate is C=C[C@H](OCC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate?
The InChIKey is MWUCVUDHOLYUAM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-5-7(10(11,12)13)15-6-8(14)16-9(2,3)4/h5,7H,1,6H2,2-4H3/t7-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate?
tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate has a molecular weight of 240.22 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyacetate is sourced from PubChem (CID 86668885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).