ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate

C9H9F3O2 — CID 135008560

IUPACethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate
SMILESC#CC/C(=C\C(F)(F)F)C(=O)OCC
InChIInChI=1S/C9H9F3O2/c1-3-5-7(6-9(10,11)12)8(13)14-4-2/h1,6H,4-5H2,2H3/b7-6+
InChIKeyIPHSIDIOUTXBGK-VOTSOKGWSA-N
MW206.16 g/mol
LogP2.06
Rot. Bonds3

About ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate

ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate (PubChem CID 135008560) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate.

Molecular Properties

Compound Nameethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate
PubChem CID135008560
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Nameethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate
SMILESC#CC/C(=C\C(F)(F)F)C(=O)OCC
InChIInChI=1S/C9H9F3O2/c1-3-5-7(6-9(10,11)12)8(13)14-4-2/h1,6H,4-5H2,2H3/b7-6+
InChIKeyIPHSIDIOUTXBGK-VOTSOKGWSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate?
The IUPAC name of ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate (CID 135008560) is ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate.
What is the SMILES notation for ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate?
The canonical SMILES for ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate is C#CC/C(=C\C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate?
The InChIKey is IPHSIDIOUTXBGK-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-3-5-7(6-9(10,11)12)8(13)14-4-2/h1,6H,4-5H2,2H3/b7-6+.
What are the key properties of ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate?
ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate has a molecular weight of 206.16 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate is sourced from PubChem (CID 135008560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).