3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde

C11H10ClF3O3 — CID 118897856

IUPAC3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESCCOc1cc(C=O)cc(Cl)c1OCC(F)(F)F
InChIInChI=1S/C11H10ClF3O3/c1-2-17-9-4-7(5-16)3-8(12)10(9)18-6-11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyDEKDPSLTAGEYPP-UHFFFAOYSA-N
MW282.64 g/mol
LogP3.49
Rot. Bonds5

About 3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde

3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde (PubChem CID 118897856) has the molecular formula C11H10ClF3O3 and a molecular weight of 282.64 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
PubChem CID118897856
Molecular FormulaC11H10ClF3O3
Molecular Weight282.64 g/mol
Exact Mass282.03
IUPAC Name3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESCCOc1cc(C=O)cc(Cl)c1OCC(F)(F)F
InChIInChI=1S/C11H10ClF3O3/c1-2-17-9-4-7(5-16)3-8(12)10(9)18-6-11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyDEKDPSLTAGEYPP-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 53.49
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 3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The IUPAC name of 3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde (CID 118897856) is 3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The canonical SMILES for 3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde is CCOc1cc(C=O)cc(Cl)c1OCC(F)(F)F.
What is the InChIKey of 3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The InChIKey is DEKDPSLTAGEYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O3/c1-2-17-9-4-7(5-16)3-8(12)10(9)18-6-11(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of 3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde?
3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde has a molecular weight of 282.64 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde is sourced from PubChem (CID 118897856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).