1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one

C13H17BrO — CID 116859807

IUPAC1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1cc(C(C)C)ccc1C
InChIInChI=1S/C13H17BrO/c1-8(2)11-6-5-9(3)12(7-11)13(14)10(4)15/h5-8,13H,1-4H3
InChIKeyINXJJWGBEGFDTH-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.14
Rot. Bonds3

About 1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one

1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one (PubChem CID 116859807) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one
PubChem CID116859807
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1cc(C(C)C)ccc1C
InChIInChI=1S/C13H17BrO/c1-8(2)11-6-5-9(3)12(7-11)13(14)10(4)15/h5-8,13H,1-4H3
InChIKeyINXJJWGBEGFDTH-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.14
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-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one
CID 131294022
methane;tris(1-methyl-2,4-di(propan-2-yl)benzene)
CID 159581876
1-bromo-1-[5-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394364
2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 82487811
methyl 5-(1-bromo-2-oxopropyl)-2-methylbenzoate
CID 131324799
1-bromo-1-[2-(bromomethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131507338
2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene)
CID 162090917
5-methyl-3-(2-methyl-5-propan-2-ylphenyl)hexanoic acid
CID 112516981
5-amino-5-(2-methyl-5-propan-2-ylphenyl)pentanoic acid
CID 116937856
3-amino-N'-methyl-3-(2-methyl-5-propan-2-ylphenyl)propanehydrazide
CID 116849694
N-methyl-1-(2-methyl-5-propan-2-ylphenyl)ethanamine
CID 82491046
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one
CID 116859802

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one (CID 116859807) is 1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one is CC(=O)C(Br)c1cc(C(C)C)ccc1C.
What is the InChIKey of 1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one?
The InChIKey is INXJJWGBEGFDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-8(2)11-6-5-9(3)12(7-11)13(14)10(4)15/h5-8,13H,1-4H3.
What are the key properties of 1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one?
1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one has a molecular weight of 269.18 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-2-one is sourced from PubChem (CID 116859807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).