ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate

C11H10BrFO2 — CID 73413130

IUPACethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(Br)=Cc1ccc(F)cc1
InChIInChI=1S/C11H10BrFO2/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKeyCHMBRGIXHDLQHS-UHFFFAOYSA-N
MW273.10 g/mol
LogP3.12
Rot. Bonds3

About ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate

ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 73413130) has the molecular formula C11H10BrFO2 and a molecular weight of 273.10 g/mol. Its IUPAC name is ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate
PubChem CID73413130
Molecular FormulaC11H10BrFO2
Molecular Weight273.10 g/mol
Exact Mass271.98
IUPAC Nameethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(Br)=Cc1ccc(F)cc1
InChIInChI=1S/C11H10BrFO2/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKeyCHMBRGIXHDLQHS-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate (CID 73413130) is ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate is CCOC(=O)C(Br)=Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is CHMBRGIXHDLQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO2/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate?
ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 273.10 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 73413130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).