4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one

C9H11F3O3 — CID 118483019

IUPAC4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one
SMILESC=CC(=O)C(C)OC1COC1C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-3-6(13)5(2)15-7-4-14-8(7)9(10,11)12/h3,5,7-8H,1,4H2,2H3
InChIKeyFMLZMJNMHPJWFG-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.48
Rot. Bonds4

About 4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one

4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one (PubChem CID 118483019) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one
PubChem CID118483019
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one
SMILESC=CC(=O)C(C)OC1COC1C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-3-6(13)5(2)15-7-4-14-8(7)9(10,11)12/h3,5,7-8H,1,4H2,2H3
InChIKeyFMLZMJNMHPJWFG-UHFFFAOYSA-N
XLogP1.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.48
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-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one?
The IUPAC name of 4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one (CID 118483019) is 4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one.
What is the SMILES notation for 4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one?
The canonical SMILES for 4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one is C=CC(=O)C(C)OC1COC1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one?
The InChIKey is FMLZMJNMHPJWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-3-6(13)5(2)15-7-4-14-8(7)9(10,11)12/h3,5,7-8H,1,4H2,2H3.
What are the key properties of 4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one?
4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one has a molecular weight of 224.18 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one is sourced from PubChem (CID 118483019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).