(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C12H8BrF3O2 — CID 87620055

IUPAC(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(\Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8BrF3O2/c13-10(5-2-6-11(17)18)8-3-1-4-9(7-8)12(14,15)16/h1-7H,(H,17,18)/b6-2+,10-5-
InChIKeyYCSZVRIRVUDSNG-IPXTUOMSSA-N
MW321.09 g/mol
LogP4.08
Rot. Bonds3

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

(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 87620055) has the molecular formula C12H8BrF3O2 and a molecular weight of 321.09 g/mol. Its IUPAC name is (2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID87620055
Molecular FormulaC12H8BrF3O2
Molecular Weight321.09 g/mol
Exact Mass319.97
IUPAC Name(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(\Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8BrF3O2/c13-10(5-2-6-11(17)18)8-3-1-4-9(7-8)12(14,15)16/h1-7H,(H,17,18)/b6-2+,10-5-
InChIKeyYCSZVRIRVUDSNG-IPXTUOMSSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 54.08
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'}

Analyze (2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91238764
ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 90693915
5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
(2E)-2-hydroxyimino-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 87919626
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
bromo 3-(trifluoromethyl)benzoate
CID 121344380
5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 173117046
(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 25059376
(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 86633264
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 87620055) is (2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)/C=C/C=C(\Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is YCSZVRIRVUDSNG-IPXTUOMSSA-N. The full InChI is InChI=1S/C12H8BrF3O2/c13-10(5-2-6-11(17)18)8-3-1-4-9(7-8)12(14,15)16/h1-7H,(H,17,18)/b6-2+,10-5-.
What are the key properties of (2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 321.09 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 87620055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).