2,2,2-trifluoroethyl 3-methylbut-2-enoate

C7H9F3O2 — CID 86010225

IUPAC2,2,2-trifluoroethyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-5(2)3-6(11)12-4-7(8,9)10/h3H,4H2,1-2H3
InChIKeyNZSUTQWXDVADEV-UHFFFAOYSA-N
MW182.14 g/mol
LogP2.06
Rot. Bonds2

About 2,2,2-trifluoroethyl 3-methylbut-2-enoate

2,2,2-trifluoroethyl 3-methylbut-2-enoate (PubChem CID 86010225) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-methylbut-2-enoate
PubChem CID86010225
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name2,2,2-trifluoroethyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-5(2)3-6(11)12-4-7(8,9)10/h3H,4H2,1-2H3
InChIKeyNZSUTQWXDVADEV-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-methylbut-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-methylbut-2-enoate (CID 86010225) is 2,2,2-trifluoroethyl 3-methylbut-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-methylbut-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-methylbut-2-enoate?
The InChIKey is NZSUTQWXDVADEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-5(2)3-6(11)12-4-7(8,9)10/h3H,4H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3-methylbut-2-enoate?
2,2,2-trifluoroethyl 3-methylbut-2-enoate 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 2,2,2-trifluoroethyl 3-methylbut-2-enoate is sourced from PubChem (CID 86010225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).