1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone

C11H8BrF3O — CID 169476265

IUPAC1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cccc(C=CCBr)c1)C(F)(F)F
InChIInChI=1S/C11H8BrF3O/c12-6-2-4-8-3-1-5-9(7-8)10(16)11(13,14)15/h1-5,7H,6H2
InChIKeyYFBVIYZDKFUAEX-UHFFFAOYSA-N
MW293.08 g/mol
LogP3.84
Rot. Bonds3

About 1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone

1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 169476265) has the molecular formula C11H8BrF3O and a molecular weight of 293.08 g/mol. Its IUPAC name is 1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID169476265
Molecular FormulaC11H8BrF3O
Molecular Weight293.08 g/mol
Exact Mass291.97
IUPAC Name1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cccc(C=CCBr)c1)C(F)(F)F
InChIInChI=1S/C11H8BrF3O/c12-6-2-4-8-3-1-5-9(7-8)10(16)11(13,14)15/h1-5,7H,6H2
InChIKeyYFBVIYZDKFUAEX-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone (CID 169476265) is 1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone is O=C(c1cccc(C=CCBr)c1)C(F)(F)F.
What is the InChIKey of 1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is YFBVIYZDKFUAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3O/c12-6-2-4-8-3-1-5-9(7-8)10(16)11(13,14)15/h1-5,7H,6H2.
What are the key properties of 1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone?
1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 293.08 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 169476265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).