2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone

C20H25BrO2 — CID 143457171

IUPAC2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone
SMILESCC.CC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C9H9BrO.C9H10O.C2H6/c1-7-2-4-8(5-3-7)9(11)6-10;1-7-3-5-9(6-4-7)8(2)10;1-2/h2-5H,6H2,1H3;3-6H,1-2H3;1-2H3
InChIKeyKIISFIGKXSETIC-UHFFFAOYSA-N
MW377.32 g/mol
LogP5.80
Rot. Bonds3

About 2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone

2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone (PubChem CID 143457171) has the molecular formula C20H25BrO2 and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone
PubChem CID143457171
Molecular FormulaC20H25BrO2
Molecular Weight377.32 g/mol
Exact Mass376.10
IUPAC Name2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone
SMILESCC.CC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C9H9BrO.C9H10O.C2H6/c1-7-2-4-8(5-3-7)9(11)6-10;1-7-3-5-9(6-4-7)8(2)10;1-2/h2-5H,6H2,1H3;3-6H,1-2H3;1-2H3
InChIKeyKIISFIGKXSETIC-UHFFFAOYSA-N
XLogP5.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone
CID 159611000
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
2-bromo-1-phenylethanone;toluene
CID 142995126
1-[2-(4-acetylphenyl)pyrimidin-5-yl]-2-bromoethanone
CID 88914295
2-(4-acetylphenoxy)-1-(4-methylphenyl)ethanone
CID 60625443
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970
2-bromo-1-(6-methylnaphthalen-2-yl)ethanone
CID 12698900
2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
CID 159915829
4-(2-bromoacetyl)benzoic acid
CID 2756836
sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
4-(2-bromoacetyl)benzoyl chloride
CID 57372356

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone (CID 143457171) is 2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone is CC.CC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone?
The InChIKey is KIISFIGKXSETIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO.C9H10O.C2H6/c1-7-2-4-8(5-3-7)9(11)6-10;1-7-3-5-9(6-4-7)8(2)10;1-2/h2-5H,6H2,1H3;3-6H,1-2H3;1-2H3.
What are the key properties of 2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone?
2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone has a molecular weight of 377.32 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylphenyl)ethanone;ethane;1-(4-methylphenyl)ethanone is sourced from PubChem (CID 143457171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).