1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one

C12H12BrF3O3 — CID 158326677

IUPAC1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one
SMILESCOc1cc(Br)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C12H12BrF3O3/c1-18-9-5-7(13)6-10(19-2)11(9)8(17)3-4-12(14,15)16/h5-6H,3-4H2,1-2H3
InChIKeyGPMLSXFESJTGPA-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.99
Rot. Bonds5

About 1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one

1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one (PubChem CID 158326677) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one
PubChem CID158326677
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Name1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one
SMILESCOc1cc(Br)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C12H12BrF3O3/c1-18-9-5-7(13)6-10(19-2)11(9)8(17)3-4-12(14,15)16/h5-6H,3-4H2,1-2H3
InChIKeyGPMLSXFESJTGPA-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one
CID 114976545
4-bromo-2-ethyl-6-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 163582712
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 115792191
4-bromo-2-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)benzamide
CID 78987855
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
CID 83057195
1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158364413
1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one
CID 104645831
5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride
CID 171003829
N-(3-bromo-5-methylphenyl)-4,4,4-trifluorobutanamide
CID 104938592
1-(4-bromo-2-methoxyphenyl)-3-cyclopropylpropan-1-one
CID 114978342

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one (CID 158326677) is 1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one is COc1cc(Br)cc(OC)c1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is GPMLSXFESJTGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c1-18-9-5-7(13)6-10(19-2)11(9)8(17)3-4-12(14,15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one?
1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 341.12 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 158326677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).