3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal

C10H15F3O2 — CID 138547114

IUPAC3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal
SMILESO=CCCC1CCOC(CC(F)(F)F)C1
InChIInChI=1S/C10H15F3O2/c11-10(12,13)7-9-6-8(2-1-4-14)3-5-15-9/h4,8-9H,1-3,5-7H2
InChIKeyLDEXMPRDFGKFPC-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.71
Rot. Bonds4

About 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal

3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal (PubChem CID 138547114) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal
PubChem CID138547114
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal
SMILESO=CCCC1CCOC(CC(F)(F)F)C1
InChIInChI=1S/C10H15F3O2/c11-10(12,13)7-9-6-8(2-1-4-14)3-5-15-9/h4,8-9H,1-3,5-7H2
InChIKeyLDEXMPRDFGKFPC-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal?
The IUPAC name of 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal (CID 138547114) is 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal is O=CCCC1CCOC(CC(F)(F)F)C1.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal?
The InChIKey is LDEXMPRDFGKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c11-10(12,13)7-9-6-8(2-1-4-14)3-5-15-9/h4,8-9H,1-3,5-7H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal?
3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal has a molecular weight of 224.22 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanal is sourced from PubChem (CID 138547114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).