3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C13H11F3O2 — CID 173277317

IUPAC3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCC(C=Cc1ccc(C(F)(F)F)cc1)=CC(=O)O
InChIInChI=1S/C13H11F3O2/c1-9(8-12(17)18)2-3-10-4-6-11(7-5-10)13(14,15)16/h2-8H,1H3,(H,17,18)
InChIKeyZOIRQYZUPKOCLQ-UHFFFAOYSA-N
MW256.22 g/mol
LogP3.75
Rot. Bonds3

About 3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 173277317) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID173277317
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Name3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCC(C=Cc1ccc(C(F)(F)F)cc1)=CC(=O)O
InChIInChI=1S/C13H11F3O2/c1-9(8-12(17)18)2-3-10-4-6-11(7-5-10)13(14,15)16/h2-8H,1H3,(H,17,18)
InChIKeyZOIRQYZUPKOCLQ-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
1-[(1E)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-(trifluoromethyl)benzene
CID 145089374
(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834
(E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enamide
CID 117061556
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
(E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid
CID 116992074
(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 82093337
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
(E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6241202

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 173277317) is 3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is CC(C=Cc1ccc(C(F)(F)F)cc1)=CC(=O)O.
What is the InChIKey of 3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is ZOIRQYZUPKOCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2/c1-9(8-12(17)18)2-3-10-4-6-11(7-5-10)13(14,15)16/h2-8H,1H3,(H,17,18).
What are the key properties of 3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 256.22 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 173277317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).