1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone

C16H13Br2FO — CID 114329547

IUPAC1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone
SMILESCc1cc(C(=O)Cc2cc(F)ccc2Br)cc(C)c1Br
InChIInChI=1S/C16H13Br2FO/c1-9-5-12(6-10(2)16(9)18)15(20)8-11-7-13(19)3-4-14(11)17/h3-7H,8H2,1-2H3
InChIKeyDZXVFLJSMFEVRU-UHFFFAOYSA-N
MW400.09 g/mol
LogP5.39
Rot. Bonds3

About 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone

1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone (PubChem CID 114329547) has the molecular formula C16H13Br2FO and a molecular weight of 400.09 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone
PubChem CID114329547
Molecular FormulaC16H13Br2FO
Molecular Weight400.09 g/mol
Exact Mass397.93
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone
SMILESCc1cc(C(=O)Cc2cc(F)ccc2Br)cc(C)c1Br
InChIInChI=1S/C16H13Br2FO/c1-9-5-12(6-10(2)16(9)18)15(20)8-11-7-13(19)3-4-14(11)17/h3-7H,8H2,1-2H3
InChIKeyDZXVFLJSMFEVRU-UHFFFAOYSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.09
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 114329747
1-(3-bromo-4-methylphenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376772
1-(4-bromophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373145
2-(2-bromo-5-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 114968196
1-(2-bromo-5-fluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376889
2-(2-bromo-5-fluorophenyl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 105090104
2-(2-bromo-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105090063
1-(2-bromo-4-fluorophenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114968179
1-(4-bromo-3,5-dimethylphenyl)-2-(4-ethylphenyl)ethanone
CID 114329542
2-(2-bromo-5-fluorophenyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 63840218
2-(2-bromo-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]ethanone
CID 114968117
1-(4-chlorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373147

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone (CID 114329547) is 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone is Cc1cc(C(=O)Cc2cc(F)ccc2Br)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone?
The InChIKey is DZXVFLJSMFEVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2FO/c1-9-5-12(6-10(2)16(9)18)15(20)8-11-7-13(19)3-4-14(11)17/h3-7H,8H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone?
1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone has a molecular weight of 400.09 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-bromo-5-fluorophenyl)ethanone is sourced from PubChem (CID 114329547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).