1-(2-bromophenyl)-2,2,2-trichloroethanone

C8H4BrCl3O — CID 102572456

IUPAC1-(2-bromophenyl)-2,2,2-trichloroethanone
SMILESO=C(c1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C8H4BrCl3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H
InChIKeyWUTGHEASOAHJQE-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.00
Rot. Bonds1

About 1-(2-bromophenyl)-2,2,2-trichloroethanone

1-(2-bromophenyl)-2,2,2-trichloroethanone (PubChem CID 102572456) has the molecular formula C8H4BrCl3O and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2,2,2-trichloroethanone
PubChem CID102572456
Molecular FormulaC8H4BrCl3O
Molecular Weight302.38 g/mol
Exact Mass299.85
IUPAC Name1-(2-bromophenyl)-2,2,2-trichloroethanone
SMILESO=C(c1ccccc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C8H4BrCl3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H
InChIKeyWUTGHEASOAHJQE-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2-bromophenyl)-2,2-dichloroethanone
CID 155907008
1-(2-bromophenyl)-2,2-difluoro-2-iodoethanone
CID 162354712
1-(2-bromophenyl)-2,2-dihydroxyethanone
CID 14046171
Se-(2-bromobenzoyl)selanyl 2-bromobenzenecarboselenoate
CID 14715010
2-bromobenzoyl cyanide
CID 12969202
2,2,2-trichloro-1-[2-(dimethylamino)phenyl]ethanone
CID 131615680
S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate
CID 10071435
2-bromobenzamide;hydrochloride
CID 68911907
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115
2-bromo-N-(2-chloroethyl)benzamide
CID 12793324
2-(2-bromophenyl)-2-oxoacetate
CID 6999378

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(2-bromophenyl)-2,2,2-trichloroethanone (CID 102572456) is 1-(2-bromophenyl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(2-bromophenyl)-2,2,2-trichloroethanone is O=C(c1ccccc1Br)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(2-bromophenyl)-2,2,2-trichloroethanone?
The InChIKey is WUTGHEASOAHJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H.
What are the key properties of 1-(2-bromophenyl)-2,2,2-trichloroethanone?
1-(2-bromophenyl)-2,2,2-trichloroethanone has a molecular weight of 302.38 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2,2,2-trichloroethanone is sourced from PubChem (CID 102572456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).