(1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate

C7H9F3O2 — CID 131857491

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

About (1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate

(1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate (PubChem CID 131857491) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate
PubChem CID131857491
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name(1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate
SMILESC=CC(C)(OC(C)=O)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-4-6(3,7(8,9)10)12-5(2)11/h4H,1H2,2-3H3
InChIKeyLTMNQYDGEUKZKH-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'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate?
The IUPAC name of (1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate (CID 131857491) is (1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate?
The canonical SMILES for (1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate is C=CC(C)(OC(C)=O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate?
The InChIKey is LTMNQYDGEUKZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-4-6(3,7(8,9)10)12-5(2)11/h4H,1H2,2-3H3.
What are the key properties of (1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate?
(1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate 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 (1,1,1-trifluoro-2-methylbut-3-en-2-yl) acetate is sourced from PubChem (CID 131857491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).