1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone

C9H9BrFNO — CID 171018038

IUPAC1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone
SMILESCc1cc(N)cc(F)c1C(=O)CBr
InChIInChI=1S/C9H9BrFNO/c1-5-2-6(12)3-7(11)9(5)8(13)4-10/h2-3H,4,12H2,1H3
InChIKeyBUEVGOIJLYLPEK-UHFFFAOYSA-N
MW246.08 g/mol
LogP2.29
Rot. Bonds2

About 1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone

1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone (PubChem CID 171018038) has the molecular formula C9H9BrFNO and a molecular weight of 246.08 g/mol. Its IUPAC name is 1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone
PubChem CID171018038
Molecular FormulaC9H9BrFNO
Molecular Weight246.08 g/mol
Exact Mass244.99
IUPAC Name1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone
SMILESCc1cc(N)cc(F)c1C(=O)CBr
InChIInChI=1S/C9H9BrFNO/c1-5-2-6(12)3-7(11)9(5)8(13)4-10/h2-3H,4,12H2,1H3
InChIKeyBUEVGOIJLYLPEK-UHFFFAOYSA-N
XLogP2.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2-fluoro-4-hydroxy-6-methylphenyl)ethanone
CID 171020338
5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
CID 171013248
2-bromo-1-(2-bromo-6-fluoro-4-methylphenyl)ethanone
CID 131293210
1-(4-amino-2,6-dichlorophenyl)-2-bromoethanone
CID 171014015
2-bromo-1-(2,6-difluoro-4-iodophenyl)ethanone
CID 131349738
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676
1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 106880723
2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
CID 171025263
2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone
CID 171013874
2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone
CID 131094732
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
2-bromo-1-(2-chloro-6-fluoro-4-methoxyphenyl)ethanone
CID 86690850

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone?
The IUPAC name of 1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone (CID 171018038) is 1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone.
What is the SMILES notation for 1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone?
The canonical SMILES for 1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone is Cc1cc(N)cc(F)c1C(=O)CBr.
What is the InChIKey of 1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone?
The InChIKey is BUEVGOIJLYLPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO/c1-5-2-6(12)3-7(11)9(5)8(13)4-10/h2-3H,4,12H2,1H3.
What are the key properties of 1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone?
1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone has a molecular weight of 246.08 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone is sourced from PubChem (CID 171018038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).