2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde

C8H11F3O2 — CID 118366698

IUPAC2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde
SMILESO=CC1CCOC(CC(F)(F)F)C1
InChIInChI=1S/C8H11F3O2/c9-8(10,11)4-7-3-6(5-12)1-2-13-7/h5-7H,1-4H2
InChIKeyJXXRRYOSDXIZTA-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.93
Rot. Bonds2

About 2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde

2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde (PubChem CID 118366698) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde
PubChem CID118366698
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde
SMILESO=CC1CCOC(CC(F)(F)F)C1
InChIInChI=1S/C8H11F3O2/c9-8(10,11)4-7-3-6(5-12)1-2-13-7/h5-7H,1-4H2
InChIKeyJXXRRYOSDXIZTA-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde?
The IUPAC name of 2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde (CID 118366698) is 2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde is O=CC1CCOC(CC(F)(F)F)C1.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde?
The InChIKey is JXXRRYOSDXIZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c9-8(10,11)4-7-3-6(5-12)1-2-13-7/h5-7H,1-4H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde?
2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde has a molecular weight of 196.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde is sourced from PubChem (CID 118366698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).