ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C12H9Br2F3O2 — CID 54144529

IUPACethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(Br)=C(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9Br2F3O2/c1-2-19-11(18)10(14)9(13)7-3-5-8(6-4-7)12(15,16)17/h3-6H,2H2,1H3
InChIKeyODKQLGYPLRQWCJ-UHFFFAOYSA-N
MW402.00 g/mol
LogP4.73
Rot. Bonds3

About ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 54144529) has the molecular formula C12H9Br2F3O2 and a molecular weight of 402.00 g/mol. Its IUPAC name is ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID54144529
Molecular FormulaC12H9Br2F3O2
Molecular Weight402.00 g/mol
Exact Mass399.89
IUPAC Nameethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(Br)=C(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9Br2F3O2/c1-2-19-11(18)10(14)9(13)7-3-5-8(6-4-7)12(15,16)17/h3-6H,2H2,1H3
InChIKeyODKQLGYPLRQWCJ-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.00
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 98044853
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 140766671
ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 140993502
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
CID 3787588
ethyl 4-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 91481403
ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 86633237
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 54144529) is ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)C(Br)=C(Br)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ODKQLGYPLRQWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2F3O2/c1-2-19-11(18)10(14)9(13)7-3-5-8(6-4-7)12(15,16)17/h3-6H,2H2,1H3.
What are the key properties of ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 402.00 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 54144529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).