2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone

C12H14BrClO — CID 21316710

IUPAC2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone
SMILESCCC(C)c1cc(C(=O)CBr)ccc1Cl
InChIInChI=1S/C12H14BrClO/c1-3-8(2)10-6-9(12(15)7-13)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3
InChIKeyJOKBVCGXZHLOBB-UHFFFAOYSA-N
MW289.60 g/mol
LogP4.43
Rot. Bonds4

About 2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone

2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone (PubChem CID 21316710) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone
PubChem CID21316710
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone
SMILESCCC(C)c1cc(C(=O)CBr)ccc1Cl
InChIInChI=1S/C12H14BrClO/c1-3-8(2)10-6-9(12(15)7-13)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3
InChIKeyJOKBVCGXZHLOBB-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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-(4-chloro-3-propan-2-ylphenyl)ethanone
CID 58358949
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
CID 117425254
2-bromo-1-(3-bromo-4-ethylphenyl)ethanone
CID 82124816
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
1-(3-butan-2-yl-4-propylphenyl)ethanone
CID 165142763
1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one
CID 103214336
5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
CID 146008336
2-bromo-1-(4-fluoro-3-hydroxyphenyl)ethanone
CID 126970439
acetaldehyde;2-bromo-1-(4-chlorophenyl)ethanone
CID 158415531
1-(4-chloro-3-methylsulfanylphenyl)propan-1-one
CID 118854904

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone (CID 21316710) is 2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone is CCC(C)c1cc(C(=O)CBr)ccc1Cl.
What is the InChIKey of 2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone?
The InChIKey is JOKBVCGXZHLOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-3-8(2)10-6-9(12(15)7-13)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone?
2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone has a molecular weight of 289.60 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-butan-2-yl-4-chlorophenyl)ethanone is sourced from PubChem (CID 21316710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).