methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate

C8H10BrFO2 — CID 144629368

IUPACmethyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate
SMILESCOC(=O)C(/C=C(\C)Br)=C/CF
InChIInChI=1S/C8H10BrFO2/c1-6(9)5-7(3-4-10)8(11)12-2/h3,5H,4H2,1-2H3/b6-5+,7-3+
InChIKeyLSYYTTODUYISAS-SIZYMYPJSA-N
MW237.07 g/mol
LogP2.35
Rot. Bonds3

About methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate

methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate (PubChem CID 144629368) has the molecular formula C8H10BrFO2 and a molecular weight of 237.07 g/mol. Its IUPAC name is methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate
PubChem CID144629368
Molecular FormulaC8H10BrFO2
Molecular Weight237.07 g/mol
Exact Mass235.98
IUPAC Namemethyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate
SMILESCOC(=O)C(/C=C(\C)Br)=C/CF
InChIInChI=1S/C8H10BrFO2/c1-6(9)5-7(3-4-10)8(11)12-2/h3,5H,4H2,1-2H3/b6-5+,7-3+
InChIKeyLSYYTTODUYISAS-SIZYMYPJSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.07
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate?
The IUPAC name of methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate (CID 144629368) is methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate.
What is the SMILES notation for methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate?
The canonical SMILES for methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate is COC(=O)C(/C=C(\C)Br)=C/CF.
What is the InChIKey of methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate?
The InChIKey is LSYYTTODUYISAS-SIZYMYPJSA-N. The full InChI is InChI=1S/C8H10BrFO2/c1-6(9)5-7(3-4-10)8(11)12-2/h3,5H,4H2,1-2H3/b6-5+,7-3+.
What are the key properties of methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate?
methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate has a molecular weight of 237.07 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-4-bromo-2-(2-fluoroethylidene)pent-3-enoate is sourced from PubChem (CID 144629368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).