2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one

C10H6Br3F3O2 — CID 146011302

IUPAC2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(c1ccc(Br)cc1OC(F)(F)F)C(Br)CBr
InChIInChI=1S/C10H6Br3F3O2/c11-4-7(13)9(17)6-2-1-5(12)3-8(6)18-10(14,15)16/h1-3,7H,4H2
InChIKeyGDWDWDGVBNLJMU-UHFFFAOYSA-N
MW454.86 g/mol
LogP4.69
Rot. Bonds4

About 2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one

2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 146011302) has the molecular formula C10H6Br3F3O2 and a molecular weight of 454.86 g/mol. Its IUPAC name is 2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID146011302
Molecular FormulaC10H6Br3F3O2
Molecular Weight454.86 g/mol
Exact Mass451.79
IUPAC Name2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(c1ccc(Br)cc1OC(F)(F)F)C(Br)CBr
InChIInChI=1S/C10H6Br3F3O2/c11-4-7(13)9(17)6-2-1-5(12)3-8(6)18-10(14,15)16/h1-3,7H,4H2
InChIKeyGDWDWDGVBNLJMU-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 54.69
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

4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
2,3-dibromo-1-(4-bromo-2-fluorophenyl)propan-1-one
CID 130137047
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
CID 146011315
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 146011321
(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one
CID 146011288
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
2-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]butanamide
CID 103193041
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711
2-bromo-1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998977

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one (CID 146011302) is 2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one is O=C(c1ccc(Br)cc1OC(F)(F)F)C(Br)CBr.
What is the InChIKey of 2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is GDWDWDGVBNLJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br3F3O2/c11-4-7(13)9(17)6-2-1-5(12)3-8(6)18-10(14,15)16/h1-3,7H,4H2.
What are the key properties of 2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one?
2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 454.86 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 146011302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).