1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C13H14BrF3O3 — CID 103146880

IUPAC1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H14BrF3O3/c1-19-12-3-2-10(14)6-9(12)7-11(18)4-5-20-8-13(15,16)17/h2-3,6H,4-5,7-8H2,1H3
InChIKeyGISFUMLYHCTHAB-UHFFFAOYSA-N
MW355.15 g/mol
LogP3.54
Rot. Bonds7

About 1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146880) has the molecular formula C13H14BrF3O3 and a molecular weight of 355.15 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146880
Molecular FormulaC13H14BrF3O3
Molecular Weight355.15 g/mol
Exact Mass354.01
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H14BrF3O3/c1-19-12-3-2-10(14)6-9(12)7-11(18)4-5-20-8-13(15,16)17/h2-3,6H,4-5,7-8H2,1H3
InChIKeyGISFUMLYHCTHAB-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146844
1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146759
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 115345736
1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
[1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103151651
1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146964
4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005406
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850
(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
CID 91742074

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146880) is 1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is COc1ccc(Br)cc1CC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is GISFUMLYHCTHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O3/c1-19-12-3-2-10(14)6-9(12)7-11(18)4-5-20-8-13(15,16)17/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 355.15 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).