1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone

C9H6BrF3O — CID 138562296

IUPAC1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone
SMILES[2H]C([2H])([2H])c1ccc(C(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C9H6BrF3O/c1-5-2-3-6(4-7(5)10)8(14)9(11,12)13/h2-4H,1H3/i1D3
InChIKeyIBBYHASSXPEMAR-FIBGUPNXSA-N
MW270.06 g/mol
LogP3.50
Rot. Bonds2

About 1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone

1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 138562296) has the molecular formula C9H6BrF3O and a molecular weight of 270.06 g/mol. Its IUPAC name is 1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID138562296
Molecular FormulaC9H6BrF3O
Molecular Weight270.06 g/mol
Exact Mass268.97
IUPAC Name1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone
SMILES[2H]C([2H])([2H])c1ccc(C(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C9H6BrF3O/c1-5-2-3-6(4-7(5)10)8(14)9(11,12)13/h2-4H,1H3/i1D3
InChIKeyIBBYHASSXPEMAR-FIBGUPNXSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.06
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044
1-[3-bromo-4-(bromomethyl)phenyl]-2,2-dimethylpropan-1-one;1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 157458638
3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid
CID 159079572
3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 175185257
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
(3-bromo-4-methylphenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 107291350
(3-bromo-4-methylphenyl)-(4-fluorophenyl)methanone
CID 79020160
1-(2-bromo-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethanone
CID 83409968
1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82295021
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone (CID 138562296) is 1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone is [2H]C([2H])([2H])c1ccc(C(=O)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is IBBYHASSXPEMAR-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H6BrF3O/c1-5-2-3-6(4-7(5)10)8(14)9(11,12)13/h2-4H,1H3/i1D3.
What are the key properties of 1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone?
1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 270.06 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 138562296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).