2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde

C8H11F3O2 — CID 118366700

IUPAC2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde
SMILESO=CC1CCOC(C(F)C(F)F)C1
InChIInChI=1S/C8H11F3O2/c9-7(8(10)11)6-3-5(4-12)1-2-13-6/h4-8H,1-3H2
InChIKeyDFAQKIAPTBHUMU-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.58
Rot. Bonds3

About 2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde

2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde (PubChem CID 118366700) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde
PubChem CID118366700
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde
SMILESO=CC1CCOC(C(F)C(F)F)C1
InChIInChI=1S/C8H11F3O2/c9-7(8(10)11)6-3-5(4-12)1-2-13-6/h4-8H,1-3H2
InChIKeyDFAQKIAPTBHUMU-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.58
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-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde?
The IUPAC name of 2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde (CID 118366700) is 2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde.
What is the SMILES notation for 2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde?
The canonical SMILES for 2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde is O=CC1CCOC(C(F)C(F)F)C1.
What is the InChIKey of 2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde?
The InChIKey is DFAQKIAPTBHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c9-7(8(10)11)6-3-5(4-12)1-2-13-6/h4-8H,1-3H2.
What are the key properties of 2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde?
2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde has a molecular weight of 196.17 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2-trifluoroethyl)oxane-4-carbaldehyde is sourced from PubChem (CID 118366700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).