1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone

C9H13F3O3 — CID 104752204

IUPAC1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
SMILESO=C(COCCC(F)(F)F)C1CCOC1
InChIInChI=1S/C9H13F3O3/c10-9(11,12)2-4-15-6-8(13)7-1-3-14-5-7/h7H,1-6H2
InChIKeyWRFWKIJYVQVZES-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.56
Rot. Bonds5

About 1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone

1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone (PubChem CID 104752204) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone.

Molecular Properties

Compound Name1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
PubChem CID104752204
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
SMILESO=C(COCCC(F)(F)F)C1CCOC1
InChIInChI=1S/C9H13F3O3/c10-9(11,12)2-4-15-6-8(13)7-1-3-14-5-7/h7H,1-6H2
InChIKeyWRFWKIJYVQVZES-UHFFFAOYSA-N
XLogP1.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The IUPAC name of 1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone (CID 104752204) is 1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone.
What is the SMILES notation for 1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The canonical SMILES for 1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone is O=C(COCCC(F)(F)F)C1CCOC1.
What is the InChIKey of 1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The InChIKey is WRFWKIJYVQVZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c10-9(11,12)2-4-15-6-8(13)7-1-3-14-5-7/h7H,1-6H2.
What are the key properties of 1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone has a molecular weight of 226.19 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone is sourced from PubChem (CID 104752204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).