1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone

C18H18BrClO — CID 107944369

IUPAC1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2cc(Cl)cc(Br)c2)cc1
InChIInChI=1S/C18H18BrClO/c1-18(2,3)14-6-4-12(5-7-14)8-17(21)13-9-15(19)11-16(20)10-13/h4-7,9-11H,8H2,1-3H3
InChIKeyDIVAWHITGWHHIZ-UHFFFAOYSA-N
MW365.70 g/mol
LogP5.83
Rot. Bonds3

About 1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone

1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone (PubChem CID 107944369) has the molecular formula C18H18BrClO and a molecular weight of 365.70 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
PubChem CID107944369
Molecular FormulaC18H18BrClO
Molecular Weight365.70 g/mol
Exact Mass364.02
IUPAC Name1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2cc(Cl)cc(Br)c2)cc1
InChIInChI=1S/C18H18BrClO/c1-18(2,3)14-6-4-12(5-7-14)8-17(21)13-9-15(19)11-16(20)10-13/h4-7,9-11H,8H2,1-3H3
InChIKeyDIVAWHITGWHHIZ-UHFFFAOYSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.70
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 115566108
1-(3-bromo-5-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethanone
CID 107956974
1-(3-bromo-5-chlorophenyl)-2-(2,4-dichlorophenyl)ethanone
CID 107944354
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 115736609
1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 116581887
1-(3-chloro-5-methylphenyl)-2-(4-chlorophenyl)ethanone
CID 81323958
1-(3-chloro-5-methylphenyl)-2-(4-methylphenyl)ethanone
CID 81323175
1-(3,5-dichlorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968359
1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 107944320
1-(3-bromo-5-chlorophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 107944362
1-(3-bromo-5-chlorophenyl)-4-phenylbutan-1-one
CID 114019104
1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 114905791

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone (CID 107944369) is 1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone is CC(C)(C)c1ccc(CC(=O)c2cc(Cl)cc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
The InChIKey is DIVAWHITGWHHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO/c1-18(2,3)14-6-4-12(5-7-14)8-17(21)13-9-15(19)11-16(20)10-13/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone has a molecular weight of 365.70 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 107944369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).