[(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate

C11H7BrF6O3S — CID 122383654

IUPAC[(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate
SMILESC/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C11H7BrF6O3S/c1-6(10(13,14)15)9(7-2-4-8(12)5-3-7)21-22(19,20)11(16,17)18/h2-5H,1H3/b9-6+
InChIKeyMQCWRIATBABWGM-RMKNXTFCSA-N
MW413.13 g/mol
LogP4.61
Rot. Bonds3

About [(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate

[(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate (PubChem CID 122383654) has the molecular formula C11H7BrF6O3S and a molecular weight of 413.13 g/mol. Its IUPAC name is [(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate
PubChem CID122383654
Molecular FormulaC11H7BrF6O3S
Molecular Weight413.13 g/mol
Exact Mass411.92
IUPAC Name[(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate
SMILESC/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C11H7BrF6O3S/c1-6(10(13,14)15)9(7-2-4-8(12)5-3-7)21-22(19,20)11(16,17)18/h2-5H,1H3/b9-6+
InChIKeyMQCWRIATBABWGM-RMKNXTFCSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate (CID 122383654) is [(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate is C/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of [(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate?
The InChIKey is MQCWRIATBABWGM-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H7BrF6O3S/c1-6(10(13,14)15)9(7-2-4-8(12)5-3-7)21-22(19,20)11(16,17)18/h2-5H,1H3/b9-6+.
What are the key properties of [(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate?
[(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate has a molecular weight of 413.13 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-bromophenyl)-3,3,3-trifluoro-2-methylprop-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 122383654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).