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

C8H11F3O2 — CID 126997327

IUPAC4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde
SMILESO=CC1(CC(F)(F)F)CCOCC1
InChIInChI=1S/C8H11F3O2/c9-8(10,11)5-7(6-12)1-3-13-4-2-7/h6H,1-5H2
InChIKeyQSNKRRBQTUFRDU-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.93
Rot. Bonds2

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

4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde (PubChem CID 126997327) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde
PubChem CID126997327
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde
SMILESO=CC1(CC(F)(F)F)CCOCC1
InChIInChI=1S/C8H11F3O2/c9-8(10,11)5-7(6-12)1-3-13-4-2-7/h6H,1-5H2
InChIKeyQSNKRRBQTUFRDU-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 4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde?
The IUPAC name of 4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde (CID 126997327) is 4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde is O=CC1(CC(F)(F)F)CCOCC1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde?
The InChIKey is QSNKRRBQTUFRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c9-8(10,11)5-7(6-12)1-3-13-4-2-7/h6H,1-5H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde?
4-(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 4-(2,2,2-trifluoroethyl)oxane-4-carbaldehyde is sourced from PubChem (CID 126997327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).