2-ethylidene-3-(trifluoromethoxy)pent-3-enal

C8H9F3O2 — CID 91474359

IUPAC2-ethylidene-3-(trifluoromethoxy)pent-3-enal
SMILESCC=C(C=O)C(=CC)OC(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-3-6(5-12)7(4-2)13-8(9,10)11/h3-5H,1-2H3
InChIKeyKLXJXUKAWSILQP-UHFFFAOYSA-N
MW194.15 g/mol
LogP2.57
Rot. Bonds3

About 2-ethylidene-3-(trifluoromethoxy)pent-3-enal

2-ethylidene-3-(trifluoromethoxy)pent-3-enal (PubChem CID 91474359) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 2-ethylidene-3-(trifluoromethoxy)pent-3-enal.

Molecular Properties

Compound Name2-ethylidene-3-(trifluoromethoxy)pent-3-enal
PubChem CID91474359
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name2-ethylidene-3-(trifluoromethoxy)pent-3-enal
SMILESCC=C(C=O)C(=CC)OC(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-3-6(5-12)7(4-2)13-8(9,10)11/h3-5H,1-2H3
InChIKeyKLXJXUKAWSILQP-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-3-(trifluoromethoxy)pent-3-enal?
The IUPAC name of 2-ethylidene-3-(trifluoromethoxy)pent-3-enal (CID 91474359) is 2-ethylidene-3-(trifluoromethoxy)pent-3-enal.
What is the SMILES notation for 2-ethylidene-3-(trifluoromethoxy)pent-3-enal?
The canonical SMILES for 2-ethylidene-3-(trifluoromethoxy)pent-3-enal is CC=C(C=O)C(=CC)OC(F)(F)F.
What is the InChIKey of 2-ethylidene-3-(trifluoromethoxy)pent-3-enal?
The InChIKey is KLXJXUKAWSILQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-3-6(5-12)7(4-2)13-8(9,10)11/h3-5H,1-2H3.
What are the key properties of 2-ethylidene-3-(trifluoromethoxy)pent-3-enal?
2-ethylidene-3-(trifluoromethoxy)pent-3-enal has a molecular weight of 194.15 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-3-(trifluoromethoxy)pent-3-enal is sourced from PubChem (CID 91474359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).