4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde

C13H13F3O3 — CID 63320565

IUPAC4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(OCC2CCOC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c14-13(15,16)11-5-9(6-17)1-2-12(11)19-8-10-3-4-18-7-10/h1-2,5-6,10H,3-4,7-8H2
InChIKeyCHDNXAQREKWVKW-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.93
Rot. Bonds4

About 4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde

4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde (PubChem CID 63320565) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde
PubChem CID63320565
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(OCC2CCOC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c14-13(15,16)11-5-9(6-17)1-2-12(11)19-8-10-3-4-18-7-10/h1-2,5-6,10H,3-4,7-8H2
InChIKeyCHDNXAQREKWVKW-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde (CID 63320565) is 4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde is O=Cc1ccc(OCC2CCOC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is CHDNXAQREKWVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c14-13(15,16)11-5-9(6-17)1-2-12(11)19-8-10-3-4-18-7-10/h1-2,5-6,10H,3-4,7-8H2.
What are the key properties of 4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde?
4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 274.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-ylmethoxy)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 63320565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).