1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone

C9H6Br2F2O — CID 171010149

IUPAC1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(Br)c1C(F)F
InChIInChI=1S/C9H6Br2F2O/c1-4(14)6-2-5(10)3-7(11)8(6)9(12)13/h2-3,9H,1H3
InChIKeyYXJSKBNKEFUFBH-UHFFFAOYSA-N
MW327.95 g/mol
LogP4.35
Rot. Bonds2

About 1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone

1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone (PubChem CID 171010149) has the molecular formula C9H6Br2F2O and a molecular weight of 327.95 g/mol. Its IUPAC name is 1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone
PubChem CID171010149
Molecular FormulaC9H6Br2F2O
Molecular Weight327.95 g/mol
Exact Mass325.88
IUPAC Name1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(Br)c1C(F)F
InChIInChI=1S/C9H6Br2F2O/c1-4(14)6-2-5(10)3-7(11)8(6)9(12)13/h2-3,9H,1H3
InChIKeyYXJSKBNKEFUFBH-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.95
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-bromo-2-(difluoromethyl)-5-hydroxyphenyl]ethanone
CID 131572163
1-[5-bromo-3-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573374
1-[3,5-dibromo-2-(difluoromethoxy)phenyl]ethanone
CID 131291755
1-[5-bromo-3-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131568665
1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone
CID 83904296
6-acetyl-3-bromo-2-(difluoromethyl)benzaldehyde
CID 171001474
1-[3-bromo-5-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573369
1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone
CID 131328103
1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone
CID 131597785
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
CID 171000737
1-[3-bromo-2-(difluoromethyl)-4-iodophenyl]ethanone
CID 171000142
1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone
CID 131547407

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone (CID 171010149) is 1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone is CC(=O)c1cc(Br)cc(Br)c1C(F)F.
What is the InChIKey of 1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone?
The InChIKey is YXJSKBNKEFUFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F2O/c1-4(14)6-2-5(10)3-7(11)8(6)9(12)13/h2-3,9H,1H3.
What are the key properties of 1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone?
1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone has a molecular weight of 327.95 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171010149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).