ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate

C13H9BrF3NO2 — CID 175097936

IUPACethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C13H9BrF3NO2/c1-2-20-12(19)8(7-18)6-9-10(13(15,16)17)4-3-5-11(9)14/h3-6H,2H2,1H3
InChIKeyBKSBIMCBIVXLOH-UHFFFAOYSA-N
MW348.12 g/mol
LogP3.94
Rot. Bonds3

About ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate

ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate (PubChem CID 175097936) has the molecular formula C13H9BrF3NO2 and a molecular weight of 348.12 g/mol. Its IUPAC name is ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate
PubChem CID175097936
Molecular FormulaC13H9BrF3NO2
Molecular Weight348.12 g/mol
Exact Mass346.98
IUPAC Nameethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C13H9BrF3NO2/c1-2-20-12(19)8(7-18)6-9-10(13(15,16)17)4-3-5-11(9)14/h3-6H,2H2,1H3
InChIKeyBKSBIMCBIVXLOH-UHFFFAOYSA-N
XLogP3.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 134366532
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate (CID 175097936) is ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1c(Br)cccc1C(F)(F)F.
What is the InChIKey of ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate?
The InChIKey is BKSBIMCBIVXLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO2/c1-2-20-12(19)8(7-18)6-9-10(13(15,16)17)4-3-5-11(9)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate?
ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate has a molecular weight of 348.12 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 175097936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).