ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate

C14H12BrF3O2 — CID 90693915

IUPACethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
SMILESCCOC(=O)C=CC=C(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12BrF3O2/c1-2-20-13(19)8-4-7-12(15)10-5-3-6-11(9-10)14(16,17)18/h3-9H,2H2,1H3
InChIKeyQXOSUVKSNZNKRO-UHFFFAOYSA-N
MW349.15 g/mol
LogP4.56
Rot. Bonds4

About ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate

ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate (PubChem CID 90693915) has the molecular formula C14H12BrF3O2 and a molecular weight of 349.15 g/mol. Its IUPAC name is ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
PubChem CID90693915
Molecular FormulaC14H12BrF3O2
Molecular Weight349.15 g/mol
Exact Mass348.00
IUPAC Nameethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
SMILESCCOC(=O)C=CC=C(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12BrF3O2/c1-2-20-13(19)8-4-7-12(15)10-5-3-6-11(9-10)14(16,17)18/h3-9H,2H2,1H3
InChIKeyQXOSUVKSNZNKRO-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2E,4Z)-5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87620055
ethyl (2E,4E)-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 57386566
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl 3-amino-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2774309
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91238764
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
ethyl (2E,4E)-5-(3-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 88605067
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 24724049

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The IUPAC name of ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate (CID 90693915) is ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The canonical SMILES for ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate is CCOC(=O)C=CC=C(Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The InChIKey is QXOSUVKSNZNKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3O2/c1-2-20-13(19)8-4-7-12(15)10-5-3-6-11(9-10)14(16,17)18/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate?
ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate has a molecular weight of 349.15 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 90693915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).