2-(trifluoromethoxy)terephthalaldehyde

C9H5F3O3 — CID 170999220

IUPAC2-(trifluoromethoxy)terephthalaldehyde
SMILESO=Cc1ccc(C=O)c(OC(F)(F)F)c1
InChIInChI=1S/C9H5F3O3/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-5H
InChIKeyOCRIUDZFPBTRNJ-UHFFFAOYSA-N
MW218.13 g/mol
LogP2.21
Rot. Bonds3

About 2-(trifluoromethoxy)terephthalaldehyde

2-(trifluoromethoxy)terephthalaldehyde (PubChem CID 170999220) has the molecular formula C9H5F3O3 and a molecular weight of 218.13 g/mol. Its IUPAC name is 2-(trifluoromethoxy)terephthalaldehyde.

Molecular Properties

Compound Name2-(trifluoromethoxy)terephthalaldehyde
PubChem CID170999220
Molecular FormulaC9H5F3O3
Molecular Weight218.13 g/mol
Exact Mass218.02
IUPAC Name2-(trifluoromethoxy)terephthalaldehyde
SMILESO=Cc1ccc(C=O)c(OC(F)(F)F)c1
InChIInChI=1S/C9H5F3O3/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-5H
InChIKeyOCRIUDZFPBTRNJ-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 52.21
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 2-(trifluoromethoxy)terephthalaldehyde?
The IUPAC name of 2-(trifluoromethoxy)terephthalaldehyde (CID 170999220) is 2-(trifluoromethoxy)terephthalaldehyde.
What is the SMILES notation for 2-(trifluoromethoxy)terephthalaldehyde?
The canonical SMILES for 2-(trifluoromethoxy)terephthalaldehyde is O=Cc1ccc(C=O)c(OC(F)(F)F)c1.
What is the InChIKey of 2-(trifluoromethoxy)terephthalaldehyde?
The InChIKey is OCRIUDZFPBTRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O3/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-5H.
What are the key properties of 2-(trifluoromethoxy)terephthalaldehyde?
2-(trifluoromethoxy)terephthalaldehyde has a molecular weight of 218.13 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)terephthalaldehyde is sourced from PubChem (CID 170999220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).