5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one

C12H13BrF3NO2 — CID 158200104

IUPAC5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one
SMILESCOc1cc(Br)c(CCCC(=O)C(F)(F)F)cc1N
InChIInChI=1S/C12H13BrF3NO2/c1-19-10-6-8(13)7(5-9(10)17)3-2-4-11(18)12(14,15)16/h5-6H,2-4,17H2,1H3
InChIKeyJEXOHLZVJYKWJL-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.49
Rot. Bonds5

About 5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one

5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one (PubChem CID 158200104) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one.

Molecular Properties

Compound Name5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one
PubChem CID158200104
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one
SMILESCOc1cc(Br)c(CCCC(=O)C(F)(F)F)cc1N
InChIInChI=1S/C12H13BrF3NO2/c1-19-10-6-8(13)7(5-9(10)17)3-2-4-11(18)12(14,15)16/h5-6H,2-4,17H2,1H3
InChIKeyJEXOHLZVJYKWJL-UHFFFAOYSA-N
XLogP3.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
CID 169256767
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
CID 165064498
4-(2-bromo-4,5-diethoxyphenyl)butanoic acid
CID 43330604
N-[(4-amino-5-methoxy-2-methylphenyl)methyl]-2,2,2-trifluoroacetamide
CID 122629173
ethyl 2-[5-amino-2-bromo-4-(difluoromethoxy)phenyl]acetate
CID 171019228
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid
CID 117470028
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone
CID 103394263
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide
CID 2071413
sodium;4-bromo-5-fluoro-2-methoxyaniline;hydride
CID 175500910

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one?
The IUPAC name of 5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one (CID 158200104) is 5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one.
What is the SMILES notation for 5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one?
The canonical SMILES for 5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one is COc1cc(Br)c(CCCC(=O)C(F)(F)F)cc1N.
What is the InChIKey of 5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one?
The InChIKey is JEXOHLZVJYKWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-19-10-6-8(13)7(5-9(10)17)3-2-4-11(18)12(14,15)16/h5-6H,2-4,17H2,1H3.
What are the key properties of 5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one?
5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one has a molecular weight of 340.14 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-2-bromo-4-methoxyphenyl)-1,1,1-trifluoropentan-2-one is sourced from PubChem (CID 158200104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).