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

C18H18BrClO — CID 115566108

IUPAC1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C18H18BrClO/c1-18(2,3)14-7-4-12(5-8-14)10-17(21)13-6-9-16(20)15(19)11-13/h4-9,11H,10H2,1-3H3
InChIKeyWYYLHSHDXIYUFQ-UHFFFAOYSA-N
MW365.70 g/mol
LogP5.83
Rot. Bonds3

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

1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone (PubChem CID 115566108) has the molecular formula C18H18BrClO and a molecular weight of 365.70 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
PubChem CID115566108
Molecular FormulaC18H18BrClO
Molecular Weight365.70 g/mol
Exact Mass364.02
IUPAC Name1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C18H18BrClO/c1-18(2,3)14-7-4-12(5-8-14)10-17(21)13-6-9-16(20)15(19)11-13/h4-9,11H,10H2,1-3H3
InChIKeyWYYLHSHDXIYUFQ-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-methylphenyl)ethanone
CID 115565903
(3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone
CID 115565891
1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 116581887
1-(3-bromo-4-chlorophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 115565854
1-(3-bromo-4-chlorophenyl)-2-(4-chloro-3-fluorophenyl)ethanone
CID 107884087
1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 107944369
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 115736609
2-(4-bromophenyl)-1-(4-chloro-3-methylphenyl)ethanone
CID 113397199
1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one
CID 82124279
1-(4-bromo-3-chlorophenyl)-2-phenylethanone
CID 81296102
1-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)ethanone
CID 115565954
N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide
CID 171934642

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone (CID 115566108) is 1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone is CC(C)(C)c1ccc(CC(=O)c2ccc(Cl)c(Br)c2)cc1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
The InChIKey is WYYLHSHDXIYUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO/c1-18(2,3)14-7-4-12(5-8-14)10-17(21)13-6-9-16(20)15(19)11-13/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
1-(3-bromo-4-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-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 115566108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).