2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate

C7H7F3O2 — CID 11830027

IUPAC2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate
SMILESC#CC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O2/c1-4-6(2,3)12-5(11)7(8,9)10/h1H,2-3H3
InChIKeyZFEQBMPYPHTBKL-UHFFFAOYSA-N
MW180.12 g/mol
LogP1.50
Rot. Bonds1

About 2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate

2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate (PubChem CID 11830027) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate
PubChem CID11830027
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate
SMILESC#CC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O2/c1-4-6(2,3)12-5(11)7(8,9)10/h1H,2-3H3
InChIKeyZFEQBMPYPHTBKL-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate (CID 11830027) is 2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate is C#CC(C)(C)OC(=O)C(F)(F)F.
What is the InChIKey of 2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate?
The InChIKey is ZFEQBMPYPHTBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2/c1-4-6(2,3)12-5(11)7(8,9)10/h1H,2-3H3.
What are the key properties of 2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate?
2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate has a molecular weight of 180.12 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 11830027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).