ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate

C13H12BrF3O3 — CID 68849021

IUPACethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate
SMILESCCOC(=O)/C=C/Cc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H12BrF3O3/c1-2-19-12(18)5-3-4-9-6-7-10(14)8-11(9)20-13(15,16)17/h3,5-8H,2,4H2,1H3/b5-3+
InChIKeyAMQHRQKINIOQKJ-HWKANZROSA-N
MW353.13 g/mol
LogP4.01
Rot. Bonds5

About ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate

ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate (PubChem CID 68849021) has the molecular formula C13H12BrF3O3 and a molecular weight of 353.13 g/mol. Its IUPAC name is ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate
PubChem CID68849021
Molecular FormulaC13H12BrF3O3
Molecular Weight353.13 g/mol
Exact Mass351.99
IUPAC Nameethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate
SMILESCCOC(=O)/C=C/Cc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H12BrF3O3/c1-2-19-12(18)5-3-4-9-6-7-10(14)8-11(9)20-13(15,16)17/h3,5-8H,2,4H2,1H3/b5-3+
InChIKeyAMQHRQKINIOQKJ-HWKANZROSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 676162
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CID 5395443
7-bromo-4-methyl-2H-chromen-2-one
CID 16452593
Methyl 4-bromo-2-(trifluoromethoxy)benzoate
CID 16665571
4-Bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712
Methyl 4-bromo-2-(difluoromethoxy)benzoate
CID 58959352
4-Bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene
CID 66622345
4-Bromo-2-methoxy-1-(trifluoromethyl)benzene
CID 68990569
2-Bromo-6-methoxybenzotrifluoride
CID 73554513
5-Bromo-2h-chromen-2-one
CID 262244
3-(5-Bromo-2-ethoxyphenyl)acrylic acid
CID 733905

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate (CID 68849021) is ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate is CCOC(=O)/C=C/Cc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate?
The InChIKey is AMQHRQKINIOQKJ-HWKANZROSA-N. The full InChI is InChI=1S/C13H12BrF3O3/c1-2-19-12(18)5-3-4-9-6-7-10(14)8-11(9)20-13(15,16)17/h3,5-8H,2,4H2,1H3/b5-3+.
What are the key properties of ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate?
ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate has a molecular weight of 353.13 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate is sourced from PubChem (CID 68849021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).