2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane

C6H6BrFO — CID 174031147

IUPAC2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane
SMILESC=C(F)C=C(Br)C1CO1
InChIInChI=1S/C6H6BrFO/c1-4(8)2-5(7)6-3-9-6/h2,6H,1,3H2
InChIKeyMKKNCQQVDJMLMD-UHFFFAOYSA-N
MW193.01 g/mol
LogP2.15
Rot. Bonds2

About 2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane

2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane (PubChem CID 174031147) has the molecular formula C6H6BrFO and a molecular weight of 193.01 g/mol. Its IUPAC name is 2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane.

Molecular Properties

Compound Name2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane
PubChem CID174031147
Molecular FormulaC6H6BrFO
Molecular Weight193.01 g/mol
Exact Mass191.96
IUPAC Name2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane
SMILESC=C(F)C=C(Br)C1CO1
InChIInChI=1S/C6H6BrFO/c1-4(8)2-5(7)6-3-9-6/h2,6H,1,3H2
InChIKeyMKKNCQQVDJMLMD-UHFFFAOYSA-N
XLogP2.15
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.01
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane?
The IUPAC name of 2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane (CID 174031147) is 2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane.
What is the SMILES notation for 2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane?
The canonical SMILES for 2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane is C=C(F)C=C(Br)C1CO1.
What is the InChIKey of 2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane?
The InChIKey is MKKNCQQVDJMLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrFO/c1-4(8)2-5(7)6-3-9-6/h2,6H,1,3H2.
What are the key properties of 2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane?
2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane has a molecular weight of 193.01 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-3-fluorobuta-1,3-dienyl)oxirane is sourced from PubChem (CID 174031147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).