4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate

C22H22BrF3O3 — CID 102140564

IUPAC4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate
SMILESO=C(OCCCCOCCC(Br)=C(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22BrF3O3/c23-19(13-16-28-14-7-8-15-29-21(27)22(24,25)26)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChIKeyULINUORHMLOHDH-UHFFFAOYSA-N
MW471.31 g/mol
LogP6.13
Rot. Bonds10

About 4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate

4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate (PubChem CID 102140564) has the molecular formula C22H22BrF3O3 and a molecular weight of 471.31 g/mol. Its IUPAC name is 4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate
PubChem CID102140564
Molecular FormulaC22H22BrF3O3
Molecular Weight471.31 g/mol
Exact Mass470.07
IUPAC Name4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate
SMILESO=C(OCCCCOCCC(Br)=C(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22BrF3O3/c23-19(13-16-28-14-7-8-15-29-21(27)22(24,25)26)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChIKeyULINUORHMLOHDH-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate (CID 102140564) is 4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate is O=C(OCCCCOCCC(Br)=C(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate?
The InChIKey is ULINUORHMLOHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3O3/c23-19(13-16-28-14-7-8-15-29-21(27)22(24,25)26)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2.
What are the key properties of 4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate?
4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate has a molecular weight of 471.31 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,4-diphenylbut-3-enoxy)butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 102140564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).