1-phenylethanone;2,2,2-tribromo-1-phenylethanone

C16H13Br3O2 — CID 23466177

IUPAC1-phenylethanone;2,2,2-tribromo-1-phenylethanone
SMILESCC(=O)c1ccccc1.O=C(c1ccccc1)C(Br)(Br)Br
InChIInChI=1S/C8H5Br3O.C8H8O/c9-8(10,11)7(12)6-4-2-1-3-5-6;1-7(9)8-5-3-2-4-6-8/h1-5H;2-6H,1H3
InChIKeyLCODSZBDNPMCDT-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.60
Rot. Bonds2

About 1-phenylethanone;2,2,2-tribromo-1-phenylethanone

1-phenylethanone;2,2,2-tribromo-1-phenylethanone (PubChem CID 23466177) has the molecular formula C16H13Br3O2 and a molecular weight of 476.99 g/mol. Its IUPAC name is 1-phenylethanone;2,2,2-tribromo-1-phenylethanone.

Molecular Properties

Compound Name1-phenylethanone;2,2,2-tribromo-1-phenylethanone
PubChem CID23466177
Molecular FormulaC16H13Br3O2
Molecular Weight476.99 g/mol
Exact Mass473.85
IUPAC Name1-phenylethanone;2,2,2-tribromo-1-phenylethanone
SMILESCC(=O)c1ccccc1.O=C(c1ccccc1)C(Br)(Br)Br
InChIInChI=1S/C8H5Br3O.C8H8O/c9-8(10,11)7(12)6-4-2-1-3-5-6;1-7(9)8-5-3-2-4-6-8/h1-5H;2-6H,1H3
InChIKeyLCODSZBDNPMCDT-UHFFFAOYSA-N
XLogP5.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199
ethane;1-phenylethanone;2,2,3,3-tetramethylbutane
CID 157312693
ethane;molecular hydrogen;1-phenylethanone
CID 143067772

Frequently Asked Questions

What is the IUPAC name of 1-phenylethanone;2,2,2-tribromo-1-phenylethanone?
The IUPAC name of 1-phenylethanone;2,2,2-tribromo-1-phenylethanone (CID 23466177) is 1-phenylethanone;2,2,2-tribromo-1-phenylethanone.
What is the SMILES notation for 1-phenylethanone;2,2,2-tribromo-1-phenylethanone?
The canonical SMILES for 1-phenylethanone;2,2,2-tribromo-1-phenylethanone is CC(=O)c1ccccc1.O=C(c1ccccc1)C(Br)(Br)Br.
What is the InChIKey of 1-phenylethanone;2,2,2-tribromo-1-phenylethanone?
The InChIKey is LCODSZBDNPMCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br3O.C8H8O/c9-8(10,11)7(12)6-4-2-1-3-5-6;1-7(9)8-5-3-2-4-6-8/h1-5H;2-6H,1H3.
What are the key properties of 1-phenylethanone;2,2,2-tribromo-1-phenylethanone?
1-phenylethanone;2,2,2-tribromo-1-phenylethanone has a molecular weight of 476.99 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethanone;2,2,2-tribromo-1-phenylethanone is sourced from PubChem (CID 23466177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).