3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal

C13H9F3O3 — CID 169459942

IUPAC3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal
SMILESO=CC=Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H9F3O3/c14-13(15,16)12(19)8-11(18)10-5-3-9(4-6-10)2-1-7-17/h1-7H,8H2
InChIKeyBEKSTAUTBGEOAN-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.60
Rot. Bonds5

About 3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal

3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal (PubChem CID 169459942) has the molecular formula C13H9F3O3 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal
PubChem CID169459942
Molecular FormulaC13H9F3O3
Molecular Weight270.21 g/mol
Exact Mass270.05
IUPAC Name3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal
SMILESO=CC=Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H9F3O3/c14-13(15,16)12(19)8-11(18)10-5-3-9(4-6-10)2-1-7-17/h1-7H,8H2
InChIKeyBEKSTAUTBGEOAN-UHFFFAOYSA-N
XLogP2.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal 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-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal?
The IUPAC name of 3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal (CID 169459942) is 3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal.
What is the SMILES notation for 3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal?
The canonical SMILES for 3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal is O=CC=Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal?
The InChIKey is BEKSTAUTBGEOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3/c14-13(15,16)12(19)8-11(18)10-5-3-9(4-6-10)2-1-7-17/h1-7H,8H2.
What are the key properties of 3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal?
3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal has a molecular weight of 270.21 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal is sourced from PubChem (CID 169459942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).