ethyl (Z)-3-bromo-3-fluoroprop-2-enoate

C5H6BrFO2 — CID 15497380

IUPACethyl (Z)-3-bromo-3-fluoroprop-2-enoate
SMILESCCOC(=O)/C=C(/F)Br
InChIInChI=1S/C5H6BrFO2/c1-2-9-5(8)3-4(6)7/h3H,2H2,1H3/b4-3+
InChIKeyMFJILJGVERHAFY-ONEGZZNKSA-N
MW197.00 g/mol
LogP1.76
Rot. Bonds2

About ethyl (Z)-3-bromo-3-fluoroprop-2-enoate

ethyl (Z)-3-bromo-3-fluoroprop-2-enoate (PubChem CID 15497380) has the molecular formula C5H6BrFO2 and a molecular weight of 197.00 g/mol. Its IUPAC name is ethyl (Z)-3-bromo-3-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-bromo-3-fluoroprop-2-enoate
PubChem CID15497380
Molecular FormulaC5H6BrFO2
Molecular Weight197.00 g/mol
Exact Mass195.95
IUPAC Nameethyl (Z)-3-bromo-3-fluoroprop-2-enoate
SMILESCCOC(=O)/C=C(/F)Br
InChIInChI=1S/C5H6BrFO2/c1-2-9-5(8)3-4(6)7/h3H,2H2,1H3/b4-3+
InChIKeyMFJILJGVERHAFY-ONEGZZNKSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.00
LogP ≤ 51.76
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

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ethyl 3-(trifluoromethyl)pent-2-enoate
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ethyl 3-hydroxybut-2-enoate
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(2-ethoxy-2-oxoethylidene)rhodium
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4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-3-cyclohexyl-3-fluoroprop-2-enoate
CID 138979949
ethyl prop-2-enoate;sulfane
CID 157093783
ethenamine;ethyl prop-2-enoate
CID 22022699

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-bromo-3-fluoroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-bromo-3-fluoroprop-2-enoate (CID 15497380) is ethyl (Z)-3-bromo-3-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-bromo-3-fluoroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-bromo-3-fluoroprop-2-enoate is CCOC(=O)/C=C(/F)Br.
What is the InChIKey of ethyl (Z)-3-bromo-3-fluoroprop-2-enoate?
The InChIKey is MFJILJGVERHAFY-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H6BrFO2/c1-2-9-5(8)3-4(6)7/h3H,2H2,1H3/b4-3+.
What are the key properties of ethyl (Z)-3-bromo-3-fluoroprop-2-enoate?
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate has a molecular weight of 197.00 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-bromo-3-fluoroprop-2-enoate is sourced from PubChem (CID 15497380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).