2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate

C7H9F3O2 — CID 71403199

IUPAC2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate
SMILESC=CC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-4-6(2,3)12-5(11)7(8,9)10/h4H,1H2,2-3H3
InChIKeyINKBTCQPOAPSFS-UHFFFAOYSA-N
MW182.14 g/mol
LogP2.06
Rot. Bonds2

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

2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate (PubChem CID 71403199) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate
PubChem CID71403199
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate
SMILESC=CC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-4-6(2,3)12-5(11)7(8,9)10/h4H,1H2,2-3H3
InChIKeyINKBTCQPOAPSFS-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate 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 2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate (CID 71403199) is 2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-methylbut-3-en-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-en-2-yl 2,2,2-trifluoroacetate?
The InChIKey is INKBTCQPOAPSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-4-6(2,3)12-5(11)7(8,9)10/h4H,1H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate?
2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate has a molecular weight of 182.14 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 71403199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).