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

C11H9F3O — CID 54172947

IUPAC3-[4-(trifluoromethyl)phenyl]but-2-enal
SMILESCC(=CC=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O/c1-8(6-7-15)9-2-4-10(5-3-9)11(12,13)14/h2-7H,1H3
InChIKeyOWHHJCQACRIFCX-UHFFFAOYSA-N
MW214.19 g/mol
LogP3.31
Rot. Bonds2

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

3-[4-(trifluoromethyl)phenyl]but-2-enal (PubChem CID 54172947) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]but-2-enal.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]but-2-enal
PubChem CID54172947
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name3-[4-(trifluoromethyl)phenyl]but-2-enal
SMILESCC(=CC=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O/c1-8(6-7-15)9-2-4-10(5-3-9)11(12,13)14/h2-7H,1H3
InChIKeyOWHHJCQACRIFCX-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 145152074
3-pyridin-4-ylbut-2-enal
CID 130702758
(Z)-3-(4-phenylphenyl)but-2-enal
CID 20528564
(E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine
CID 138483354
1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 88787675
(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one
CID 141194637
(Z)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]prop-2-enal
CID 2760760
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
(E)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]prop-2-enal
CID 2778980
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932
2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 11560797

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]but-2-enal?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]but-2-enal (CID 54172947) is 3-[4-(trifluoromethyl)phenyl]but-2-enal.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]but-2-enal?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]but-2-enal is CC(=CC=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]but-2-enal?
The InChIKey is OWHHJCQACRIFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O/c1-8(6-7-15)9-2-4-10(5-3-9)11(12,13)14/h2-7H,1H3.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]but-2-enal?
3-[4-(trifluoromethyl)phenyl]but-2-enal has a molecular weight of 214.19 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]but-2-enal is sourced from PubChem (CID 54172947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).