4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one

C8H9F3O3 — CID 118482916

IUPAC4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one
SMILESC=CC(=O)C(C)OC1C(F)OC1(F)F
InChIInChI=1S/C8H9F3O3/c1-3-5(12)4(2)13-6-7(9)14-8(6,10)11/h3-4,6-7H,1H2,2H3
InChIKeyLLWVKGXIFXNGNM-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.43
Rot. Bonds4

About 4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one

4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one (PubChem CID 118482916) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is 4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one.

Molecular Properties

Compound Name4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one
PubChem CID118482916
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one
SMILESC=CC(=O)C(C)OC1C(F)OC1(F)F
InChIInChI=1S/C8H9F3O3/c1-3-5(12)4(2)13-6-7(9)14-8(6,10)11/h3-4,6-7H,1H2,2H3
InChIKeyLLWVKGXIFXNGNM-UHFFFAOYSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one?
The IUPAC name of 4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one (CID 118482916) is 4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one.
What is the SMILES notation for 4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one?
The canonical SMILES for 4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one is C=CC(=O)C(C)OC1C(F)OC1(F)F.
What is the InChIKey of 4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one?
The InChIKey is LLWVKGXIFXNGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-3-5(12)4(2)13-6-7(9)14-8(6,10)11/h3-4,6-7H,1H2,2H3.
What are the key properties of 4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one?
4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one has a molecular weight of 210.15 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one is sourced from PubChem (CID 118482916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).