4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal

C11H8F4O — CID 170482343

IUPAC4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal
SMILESO=CCC=Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C11H8F4O/c12-9-4-5-10(11(13,14)15)8(7-9)3-1-2-6-16/h1,3-7H,2H2
InChIKeyCPAGKHIBTVJHLP-UHFFFAOYSA-N
MW232.18 g/mol
LogP3.45
Rot. Bonds3

About 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal

4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal (PubChem CID 170482343) has the molecular formula C11H8F4O and a molecular weight of 232.18 g/mol. Its IUPAC name is 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal.

Molecular Properties

Compound Name4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal
PubChem CID170482343
Molecular FormulaC11H8F4O
Molecular Weight232.18 g/mol
Exact Mass232.05
IUPAC Name4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal
SMILESO=CCC=Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C11H8F4O/c12-9-4-5-10(11(13,14)15)8(7-9)3-1-2-6-16/h1,3-7H,2H2
InChIKeyCPAGKHIBTVJHLP-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal?
The IUPAC name of 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal (CID 170482343) is 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal.
What is the SMILES notation for 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal?
The canonical SMILES for 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal is O=CCC=Cc1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal?
The InChIKey is CPAGKHIBTVJHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O/c12-9-4-5-10(11(13,14)15)8(7-9)3-1-2-6-16/h1,3-7H,2H2.
What are the key properties of 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal?
4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal has a molecular weight of 232.18 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enal is sourced from PubChem (CID 170482343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).