(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one

C12H15BrO — CID 94723808

IUPAC(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one
SMILESCC[C@@H](Br)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H15BrO/c1-4-11(13)12(14)10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3/t11-/m1/s1
InChIKeyIVZRDASCYVLRFC-LLVKDONJSA-N
MW255.15 g/mol
LogP3.66
Rot. Bonds3

About (2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one

(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one (PubChem CID 94723808) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is (2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one
PubChem CID94723808
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one
SMILESCC[C@@H](Br)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H15BrO/c1-4-11(13)12(14)10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3/t11-/m1/s1
InChIKeyIVZRDASCYVLRFC-LLVKDONJSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.66
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

1-(2,4-dimethylphenyl)-2-methoxypentan-1-one
CID 116708065
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
2-(tert-butylamino)-1-(2,4-dimethylphenyl)propan-1-one
CID 82100526
1-(2,4-dimethylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826723
2-(2-aminophenoxy)-1-(2,4-dimethylphenyl)butan-1-one
CID 46307359
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one
CID 65439724
N-ethyl-N,2,4-trimethylbenzamide
CID 59887663
2-bromo-1-(2,5-dibromothiophen-3-yl)butan-1-one
CID 63386483
3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid
CID 79785893
[ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate
CID 175114486
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
CID 61120496

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one?
The IUPAC name of (2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one (CID 94723808) is (2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one.
What is the SMILES notation for (2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one?
The canonical SMILES for (2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one is CC[C@@H](Br)C(=O)c1ccc(C)cc1C.
What is the InChIKey of (2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one?
The InChIKey is IVZRDASCYVLRFC-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15BrO/c1-4-11(13)12(14)10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one?
(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one has a molecular weight of 255.15 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one is sourced from PubChem (CID 94723808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).