5-(2,2,2-trifluoroethoxy)pent-1-en-3-one

C7H9F3O2 — CID 103146948

IUPAC5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
SMILESC=CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-2-6(11)3-4-12-5-7(8,9)10/h2H,1,3-5H2
InChIKeyXNCYUGJDSYVHFC-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.71
Rot. Bonds5

About 5-(2,2,2-trifluoroethoxy)pent-1-en-3-one

5-(2,2,2-trifluoroethoxy)pent-1-en-3-one (PubChem CID 103146948) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)pent-1-en-3-one.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
PubChem CID103146948
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
SMILESC=CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-2-6(11)3-4-12-5-7(8,9)10/h2H,1,3-5H2
InChIKeyXNCYUGJDSYVHFC-UHFFFAOYSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)pent-1-en-3-one (CID 103146948) is 5-(2,2,2-trifluoroethoxy)pent-1-en-3-one.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)pent-1-en-3-one is C=CC(=O)CCOCC(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The InChIKey is XNCYUGJDSYVHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-2-6(11)3-4-12-5-7(8,9)10/h2H,1,3-5H2.
What are the key properties of 5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
5-(2,2,2-trifluoroethoxy)pent-1-en-3-one has a molecular weight of 182.14 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)pent-1-en-3-one is sourced from PubChem (CID 103146948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).