1-(2-bromophenyl)-3,3-dimethylbutan-2-one

C12H15BrO — CID 59617524

IUPAC1-(2-bromophenyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1ccccc1Br
InChIInChI=1S/C12H15BrO/c1-12(2,3)11(14)8-9-6-4-5-7-10(9)13/h4-7H,8H2,1-3H3
InChIKeyYVQCMGAVPGVLJC-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.61
Rot. Bonds2

About 1-(2-bromophenyl)-3,3-dimethylbutan-2-one

1-(2-bromophenyl)-3,3-dimethylbutan-2-one (PubChem CID 59617524) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3,3-dimethylbutan-2-one
PubChem CID59617524
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name1-(2-bromophenyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1ccccc1Br
InChIInChI=1S/C12H15BrO/c1-12(2,3)11(14)8-9-6-4-5-7-10(9)13/h4-7H,8H2,1-3H3
InChIKeyYVQCMGAVPGVLJC-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one
CID 158906021
1-(2-bromophenyl)-2-phenylpropan-2-ol
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CID 63198745
[2-(2-bromophenyl)acetyl] propanoate
CID 90987383
methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate
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1-(3-bromothiophen-2-yl)-3,3-dimethylbutan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(2-bromophenyl)-3,3-dimethylbutan-2-one (CID 59617524) is 1-(2-bromophenyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(2-bromophenyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(2-bromophenyl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3,3-dimethylbutan-2-one?
The InChIKey is YVQCMGAVPGVLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-12(2,3)11(14)8-9-6-4-5-7-10(9)13/h4-7H,8H2,1-3H3.
What are the key properties of 1-(2-bromophenyl)-3,3-dimethylbutan-2-one?
1-(2-bromophenyl)-3,3-dimethylbutan-2-one has a molecular weight of 255.15 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 59617524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).