2-[2-(trifluoromethoxy)phenyl]propanal

C10H9F3O2 — CID 156587470

IUPAC2-[2-(trifluoromethoxy)phenyl]propanal
SMILESCC(C=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-7(6-14)8-4-2-3-5-9(8)15-10(11,12)13/h2-7H,1H3
InChIKeyRQZDJBZLCBWKFJ-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.89
Rot. Bonds3

About 2-[2-(trifluoromethoxy)phenyl]propanal

2-[2-(trifluoromethoxy)phenyl]propanal (PubChem CID 156587470) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)phenyl]propanal.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)phenyl]propanal
PubChem CID156587470
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name2-[2-(trifluoromethoxy)phenyl]propanal
SMILESCC(C=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-7(6-14)8-4-2-3-5-9(8)15-10(11,12)13/h2-7H,1H3
InChIKeyRQZDJBZLCBWKFJ-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.89
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 2-[2-(trifluoromethoxy)phenyl]propanal?
The IUPAC name of 2-[2-(trifluoromethoxy)phenyl]propanal (CID 156587470) is 2-[2-(trifluoromethoxy)phenyl]propanal.
What is the SMILES notation for 2-[2-(trifluoromethoxy)phenyl]propanal?
The canonical SMILES for 2-[2-(trifluoromethoxy)phenyl]propanal is CC(C=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethoxy)phenyl]propanal?
The InChIKey is RQZDJBZLCBWKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-7(6-14)8-4-2-3-5-9(8)15-10(11,12)13/h2-7H,1H3.
What are the key properties of 2-[2-(trifluoromethoxy)phenyl]propanal?
2-[2-(trifluoromethoxy)phenyl]propanal has a molecular weight of 218.17 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)phenyl]propanal is sourced from PubChem (CID 156587470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).