2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone

C12H14BrClO — CID 116863838

IUPAC2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
SMILESCC(C)Cc1ccc(C(=O)C(Cl)Br)cc1
InChIInChI=1S/C12H14BrClO/c1-8(2)7-9-3-5-10(6-4-9)11(15)12(13)14/h3-6,8,12H,7H2,1-2H3
InChIKeyHEOMCTCVJHDKCG-UHFFFAOYSA-N
MW289.60 g/mol
LogP4.03
Rot. Bonds4

About 2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone

2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone (PubChem CID 116863838) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
PubChem CID116863838
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
SMILESCC(C)Cc1ccc(C(=O)C(Cl)Br)cc1
InChIInChI=1S/C12H14BrClO/c1-8(2)7-9-3-5-10(6-4-9)11(15)12(13)14/h3-6,8,12H,7H2,1-2H3
InChIKeyHEOMCTCVJHDKCG-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 54.03
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

(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one
CID 116923387
2-(methylamino)-1-[4-(2-methylpropyl)phenyl]butan-1-one
CID 112512195
amino 4-(2-methylpropyl)benzoate
CID 163714335
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
(4-iodophenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43338104
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
CID 57220648
2-(cyclopropylamino)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 112514525
1-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]ethanone
CID 165436365
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
CID 94684203

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone?
The IUPAC name of 2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone (CID 116863838) is 2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone is CC(C)Cc1ccc(C(=O)C(Cl)Br)cc1.
What is the InChIKey of 2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone?
The InChIKey is HEOMCTCVJHDKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-8(2)7-9-3-5-10(6-4-9)11(15)12(13)14/h3-6,8,12H,7H2,1-2H3.
What are the key properties of 2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone?
2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone has a molecular weight of 289.60 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone is sourced from PubChem (CID 116863838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).