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

C11H7F3O2 — CID 154247101

IUPAC4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal
SMILESO=CC=CC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H7F3O2/c12-11(13,14)9-5-2-1-4-8(9)10(16)6-3-7-15/h1-7H
InChIKeyBLEVOFDZPFSJIT-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.64
Rot. Bonds3

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

4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal (PubChem CID 154247101) has the molecular formula C11H7F3O2 and a molecular weight of 228.17 g/mol. Its IUPAC name is 4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal.

Molecular Properties

Compound Name4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal
PubChem CID154247101
Molecular FormulaC11H7F3O2
Molecular Weight228.17 g/mol
Exact Mass228.04
IUPAC Name4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal
SMILESO=CC=CC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H7F3O2/c12-11(13,14)9-5-2-1-4-8(9)10(16)6-3-7-15/h1-7H
InChIKeyBLEVOFDZPFSJIT-UHFFFAOYSA-N
XLogP2.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

sodium (E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-en-1-olate
CID 63709707
1-cyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 150576396
(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 116605786
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 11674929
potassium 2-(trifluoromethyl)benzoate
CID 162538888
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878
chloro hypochlorite;copper;2-(trifluoromethyl)benzamide
CID 159662780
1,2-dicyclopropyl-4-[2-(trifluoromethyl)phenyl]but-2-ene-1,4-dione
CID 71426217
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367173
3-(2-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118562115
(E)-3-(4-methylcyclohexa-1,5-dien-1-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 163447349
3-(4-chloro-1-methylpyrazol-3-yl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2780969

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal?
The IUPAC name of 4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal (CID 154247101) is 4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal.
What is the SMILES notation for 4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal?
The canonical SMILES for 4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal is O=CC=CC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal?
The InChIKey is BLEVOFDZPFSJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O2/c12-11(13,14)9-5-2-1-4-8(9)10(16)6-3-7-15/h1-7H.
What are the key properties of 4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal?
4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal has a molecular weight of 228.17 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(trifluoromethyl)phenyl]but-2-enal is sourced from PubChem (CID 154247101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).