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

C12H11F3O — CID 170482331

IUPAC4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal
SMILESCc1cc(C=CCC=O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O/c1-9-6-10(4-2-3-5-16)8-11(7-9)12(13,14)15/h2,4-8H,3H2,1H3
InChIKeyXPXYPYLKBDWWIN-UHFFFAOYSA-N
MW228.21 g/mol
LogP3.62
Rot. Bonds3

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

4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal (PubChem CID 170482331) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal
PubChem CID170482331
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal
SMILESCc1cc(C=CCC=O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O/c1-9-6-10(4-2-3-5-16)8-11(7-9)12(13,14)15/h2,4-8H,3H2,1H3
InChIKeyXPXYPYLKBDWWIN-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 53.62
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-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal?
The IUPAC name of 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal (CID 170482331) is 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal.
What is the SMILES notation for 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal is Cc1cc(C=CCC=O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal?
The InChIKey is XPXYPYLKBDWWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O/c1-9-6-10(4-2-3-5-16)8-11(7-9)12(13,14)15/h2,4-8H,3H2,1H3.
What are the key properties of 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal?
4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal has a molecular weight of 228.21 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enal is sourced from PubChem (CID 170482331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).