methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate

C9H12BrFO2 — CID 166689039

IUPACmethyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate
SMILESC/C=C(F)\C(C(=O)OC)=C(\Br)CC
InChIInChI=1S/C9H12BrFO2/c1-4-6(10)8(7(11)5-2)9(12)13-3/h5H,4H2,1-3H3/b7-5+,8-6-
InChIKeyUWJZFFRPUJKRAN-YMBWGVAGSA-N
MW251.09 g/mol
LogP3.09
Rot. Bonds3

About methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate

methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate (PubChem CID 166689039) has the molecular formula C9H12BrFO2 and a molecular weight of 251.09 g/mol. Its IUPAC name is methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate
PubChem CID166689039
Molecular FormulaC9H12BrFO2
Molecular Weight251.09 g/mol
Exact Mass250.00
IUPAC Namemethyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate
SMILESC/C=C(F)\C(C(=O)OC)=C(\Br)CC
InChIInChI=1S/C9H12BrFO2/c1-4-6(10)8(7(11)5-2)9(12)13-3/h5H,4H2,1-3H3/b7-5+,8-6-
InChIKeyUWJZFFRPUJKRAN-YMBWGVAGSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 53.09
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)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate?
The IUPAC name of methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate (CID 166689039) is methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate.
What is the SMILES notation for methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate?
The canonical SMILES for methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate is C/C=C(F)\C(C(=O)OC)=C(\Br)CC.
What is the InChIKey of methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate?
The InChIKey is UWJZFFRPUJKRAN-YMBWGVAGSA-N. The full InChI is InChI=1S/C9H12BrFO2/c1-4-6(10)8(7(11)5-2)9(12)13-3/h5H,4H2,1-3H3/b7-5+,8-6-.
What are the key properties of methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate?
methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate has a molecular weight of 251.09 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate is sourced from PubChem (CID 166689039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).