ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate

C9H13F3O2 — CID 72603355

IUPACethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate
SMILESCCC=C(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C9H13F3O2/c1-3-5-7(6-9(10,11)12)8(13)14-4-2/h5H,3-4,6H2,1-2H3
InChIKeyCLXVWZNPHOZTLJ-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.84
Rot. Bonds4

About ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate

ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate (PubChem CID 72603355) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate
PubChem CID72603355
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Nameethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate
SMILESCCC=C(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C9H13F3O2/c1-3-5-7(6-9(10,11)12)8(13)14-4-2/h5H,3-4,6H2,1-2H3
InChIKeyCLXVWZNPHOZTLJ-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.84
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 ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate?
The IUPAC name of ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate (CID 72603355) is ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate.
What is the SMILES notation for ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate?
The canonical SMILES for ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate is CCC=C(CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate?
The InChIKey is CLXVWZNPHOZTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-3-5-7(6-9(10,11)12)8(13)14-4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate?
ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate has a molecular weight of 210.19 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,2-trifluoroethyl)pent-2-enoate is sourced from PubChem (CID 72603355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).