ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate

C13H11Br2FO2 — CID 102045662

IUPACethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)ccc1C=C(Br)Br
InChIInChI=1S/C13H11Br2FO2/c1-2-18-13(17)6-4-9-7-11(16)5-3-10(9)8-12(14)15/h3-8H,2H2,1H3/b6-4+
InChIKeyIFJNKFWBHSCHTH-GQCTYLIASA-N
MW378.04 g/mol
LogP4.49
Rot. Bonds4

About ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate

ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate (PubChem CID 102045662) has the molecular formula C13H11Br2FO2 and a molecular weight of 378.04 g/mol. Its IUPAC name is ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
PubChem CID102045662
Molecular FormulaC13H11Br2FO2
Molecular Weight378.04 g/mol
Exact Mass375.91
IUPAC Nameethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)ccc1C=C(Br)Br
InChIInChI=1S/C13H11Br2FO2/c1-2-18-13(17)6-4-9-7-11(16)5-3-10(9)8-12(14)15/h3-8H,2H2,1H3/b6-4+
InChIKeyIFJNKFWBHSCHTH-GQCTYLIASA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.04
LogP ≤ 54.49
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 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate
CID 24806982
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 171922360
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate
CID 142420383
ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate
CID 67945581

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate (CID 102045662) is ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(F)ccc1C=C(Br)Br.
What is the InChIKey of ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate?
The InChIKey is IFJNKFWBHSCHTH-GQCTYLIASA-N. The full InChI is InChI=1S/C13H11Br2FO2/c1-2-18-13(17)6-4-9-7-11(16)5-3-10(9)8-12(14)15/h3-8H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate?
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate has a molecular weight of 378.04 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 102045662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).