1-bromo-1,1-difluoro-4-methoxybut-2-ene

C5H7BrF2O — CID 90920955

IUPAC1-bromo-1,1-difluoro-4-methoxybut-2-ene
SMILESCOCC=CC(F)(F)Br
InChIInChI=1S/C5H7BrF2O/c1-9-4-2-3-5(6,7)8/h2-3H,4H2,1H3
InChIKeyAWCLGZAYZBVZDS-UHFFFAOYSA-N
MW201.01 g/mol
LogP2.18
Rot. Bonds3

About 1-bromo-1,1-difluoro-4-methoxybut-2-ene

1-bromo-1,1-difluoro-4-methoxybut-2-ene (PubChem CID 90920955) has the molecular formula C5H7BrF2O and a molecular weight of 201.01 g/mol. Its IUPAC name is 1-bromo-1,1-difluoro-4-methoxybut-2-ene.

Molecular Properties

Compound Name1-bromo-1,1-difluoro-4-methoxybut-2-ene
PubChem CID90920955
Molecular FormulaC5H7BrF2O
Molecular Weight201.01 g/mol
Exact Mass199.96
IUPAC Name1-bromo-1,1-difluoro-4-methoxybut-2-ene
SMILESCOCC=CC(F)(F)Br
InChIInChI=1S/C5H7BrF2O/c1-9-4-2-3-5(6,7)8/h2-3H,4H2,1H3
InChIKeyAWCLGZAYZBVZDS-UHFFFAOYSA-N
XLogP2.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.01
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1-difluoro-4-methoxybut-2-ene?
The IUPAC name of 1-bromo-1,1-difluoro-4-methoxybut-2-ene (CID 90920955) is 1-bromo-1,1-difluoro-4-methoxybut-2-ene.
What is the SMILES notation for 1-bromo-1,1-difluoro-4-methoxybut-2-ene?
The canonical SMILES for 1-bromo-1,1-difluoro-4-methoxybut-2-ene is COCC=CC(F)(F)Br.
What is the InChIKey of 1-bromo-1,1-difluoro-4-methoxybut-2-ene?
The InChIKey is AWCLGZAYZBVZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrF2O/c1-9-4-2-3-5(6,7)8/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-1,1-difluoro-4-methoxybut-2-ene?
1-bromo-1,1-difluoro-4-methoxybut-2-ene has a molecular weight of 201.01 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1-difluoro-4-methoxybut-2-ene is sourced from PubChem (CID 90920955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).