1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone

C10H15F3O3 — CID 104752192

IUPAC1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone
SMILESO=C(COCCCC(F)(F)F)C1CCOC1
InChIInChI=1S/C10H15F3O3/c11-10(12,13)3-1-4-15-7-9(14)8-2-5-16-6-8/h8H,1-7H2
InChIKeyMTCLSLDKXKEFDL-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.95
Rot. Bonds6

About 1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone

1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone (PubChem CID 104752192) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone.

Molecular Properties

Compound Name1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone
PubChem CID104752192
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone
SMILESO=C(COCCCC(F)(F)F)C1CCOC1
InChIInChI=1S/C10H15F3O3/c11-10(12,13)3-1-4-15-7-9(14)8-2-5-16-6-8/h8H,1-7H2
InChIKeyMTCLSLDKXKEFDL-UHFFFAOYSA-N
XLogP1.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.95
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-(4,4,4-trifluorobutoxy)ethanone?
The IUPAC name of 1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone (CID 104752192) is 1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone.
What is the SMILES notation for 1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone?
The canonical SMILES for 1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone is O=C(COCCCC(F)(F)F)C1CCOC1.
What is the InChIKey of 1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone?
The InChIKey is MTCLSLDKXKEFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c11-10(12,13)3-1-4-15-7-9(14)8-2-5-16-6-8/h8H,1-7H2.
What are the key properties of 1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone?
1-(oxolan-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone has a molecular weight of 240.22 g/mol, XLogP of 1.95, 6 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-(4,4,4-trifluorobutoxy)ethanone is sourced from PubChem (CID 104752192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).