4-bromo-3,4,4-trifluoro-3-iodobut-1-ene

C4H3BrF3I — CID 22613614

IUPAC4-bromo-3,4,4-trifluoro-3-iodobut-1-ene
SMILESC=CC(F)(I)C(F)(F)Br
InChIInChI=1S/C4H3BrF3I/c1-2-3(6,9)4(5,7)8/h2H,1H2
InChIKeyCQSMEYDTHAUHCS-UHFFFAOYSA-N
MW314.87 g/mol
LogP3.26
Rot. Bonds2

About 4-bromo-3,4,4-trifluoro-3-iodobut-1-ene

4-bromo-3,4,4-trifluoro-3-iodobut-1-ene (PubChem CID 22613614) has the molecular formula C4H3BrF3I and a molecular weight of 314.87 g/mol. Its IUPAC name is 4-bromo-3,4,4-trifluoro-3-iodobut-1-ene.

Molecular Properties

Compound Name4-bromo-3,4,4-trifluoro-3-iodobut-1-ene
PubChem CID22613614
Molecular FormulaC4H3BrF3I
Molecular Weight314.87 g/mol
Exact Mass313.84
IUPAC Name4-bromo-3,4,4-trifluoro-3-iodobut-1-ene
SMILESC=CC(F)(I)C(F)(F)Br
InChIInChI=1S/C4H3BrF3I/c1-2-3(6,9)4(5,7)8/h2H,1H2
InChIKeyCQSMEYDTHAUHCS-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.87
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,4,4-trifluoro-3-iodobut-1-ene?
The IUPAC name of 4-bromo-3,4,4-trifluoro-3-iodobut-1-ene (CID 22613614) is 4-bromo-3,4,4-trifluoro-3-iodobut-1-ene.
What is the SMILES notation for 4-bromo-3,4,4-trifluoro-3-iodobut-1-ene?
The canonical SMILES for 4-bromo-3,4,4-trifluoro-3-iodobut-1-ene is C=CC(F)(I)C(F)(F)Br.
What is the InChIKey of 4-bromo-3,4,4-trifluoro-3-iodobut-1-ene?
The InChIKey is CQSMEYDTHAUHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrF3I/c1-2-3(6,9)4(5,7)8/h2H,1H2.
What are the key properties of 4-bromo-3,4,4-trifluoro-3-iodobut-1-ene?
4-bromo-3,4,4-trifluoro-3-iodobut-1-ene has a molecular weight of 314.87 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,4,4-trifluoro-3-iodobut-1-ene is sourced from PubChem (CID 22613614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).