1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one

C9H9F5O3 — CID 118482965

IUPAC1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one
SMILESC=CC(=O)COC1COC1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5O3/c1-2-5(15)3-16-6-4-17-7(6)8(10,11)9(12,13)14/h2,6-7H,1,3-4H2
InChIKeyYTWVMAVKYLVSMQ-UHFFFAOYSA-N
MW260.16 g/mol
LogP1.72
Rot. Bonds5

About 1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one

1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one (PubChem CID 118482965) has the molecular formula C9H9F5O3 and a molecular weight of 260.16 g/mol. Its IUPAC name is 1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one.

Molecular Properties

Compound Name1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one
PubChem CID118482965
Molecular FormulaC9H9F5O3
Molecular Weight260.16 g/mol
Exact Mass260.05
IUPAC Name1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one
SMILESC=CC(=O)COC1COC1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5O3/c1-2-5(15)3-16-6-4-17-7(6)8(10,11)9(12,13)14/h2,6-7H,1,3-4H2
InChIKeyYTWVMAVKYLVSMQ-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one?
The IUPAC name of 1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one (CID 118482965) is 1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one.
What is the SMILES notation for 1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one?
The canonical SMILES for 1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one is C=CC(=O)COC1COC1C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one?
The InChIKey is YTWVMAVKYLVSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5O3/c1-2-5(15)3-16-6-4-17-7(6)8(10,11)9(12,13)14/h2,6-7H,1,3-4H2.
What are the key properties of 1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one?
1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one has a molecular weight of 260.16 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one is sourced from PubChem (CID 118482965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).