1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone

C11H12BrClO — CID 83988532

IUPAC1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone
SMILESCC(C)c1ccc(Br)c(C(=O)CCl)c1
InChIInChI=1S/C11H12BrClO/c1-7(2)8-3-4-10(12)9(5-8)11(14)6-13/h3-5,7H,6H2,1-2H3
InChIKeyPYILMNCDBYCRFX-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.99
Rot. Bonds3

About 1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone

1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone (PubChem CID 83988532) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone
PubChem CID83988532
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone
SMILESCC(C)c1ccc(Br)c(C(=O)CCl)c1
InChIInChI=1S/C11H12BrClO/c1-7(2)8-3-4-10(12)9(5-8)11(14)6-13/h3-5,7H,6H2,1-2H3
InChIKeyPYILMNCDBYCRFX-UHFFFAOYSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.99
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-N,N-dimethyl-5-propan-2-ylbenzamide
CID 58917000
3-bromo-1-(2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
CID 116822755
1-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
1-(2-bromo-4-chloro-5-methylphenyl)-2-chloroethanone
CID 83988426
2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 82487811
N-(2-bromo-5-propan-2-ylphenyl)acetamide
CID 117060423
2-chloro-N-methyl-N-(2-methyl-5-propan-2-ylphenyl)acetamide
CID 115161925
N'-(2-bromo-4-propan-2-ylphenyl)-2-chloroethanimidamide
CID 169365341
1-(2-chloro-5-propan-2-ylphenyl)pentan-1-one
CID 83988511
1-(2-bromo-4-chlorophenyl)-2-chloroethanone
CID 103693977
2-bromo-5-(difluoromethyl)benzoic acid
CID 84707310

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone?
The IUPAC name of 1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone (CID 83988532) is 1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone.
What is the SMILES notation for 1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone?
The canonical SMILES for 1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone is CC(C)c1ccc(Br)c(C(=O)CCl)c1.
What is the InChIKey of 1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone?
The InChIKey is PYILMNCDBYCRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-7(2)8-3-4-10(12)9(5-8)11(14)6-13/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone?
1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone has a molecular weight of 275.57 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone is sourced from PubChem (CID 83988532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).