1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone

C9H9BrFNO2 — CID 171018288

IUPAC1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone
SMILESCOc1cc(F)c(C(=O)CBr)cc1N
InChIInChI=1S/C9H9BrFNO2/c1-14-9-3-6(11)5(2-7(9)12)8(13)4-10/h2-3H,4,12H2,1H3
InChIKeyFCMZUWHOQGPPQT-UHFFFAOYSA-N
MW262.08 g/mol
LogP1.99
Rot. Bonds3

About 1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone

1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone (PubChem CID 171018288) has the molecular formula C9H9BrFNO2 and a molecular weight of 262.08 g/mol. Its IUPAC name is 1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone
PubChem CID171018288
Molecular FormulaC9H9BrFNO2
Molecular Weight262.08 g/mol
Exact Mass260.98
IUPAC Name1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone
SMILESCOc1cc(F)c(C(=O)CBr)cc1N
InChIInChI=1S/C9H9BrFNO2/c1-14-9-3-6(11)5(2-7(9)12)8(13)4-10/h2-3H,4,12H2,1H3
InChIKeyFCMZUWHOQGPPQT-UHFFFAOYSA-N
XLogP1.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-2-fluoro-5-methoxyphenyl)propan-1-one
CID 167626065
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825
4-amino-2-fluoro-5-methoxy-N-methylbenzamide
CID 89121907
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
2-bromo-1-(5-fluoro-2-hydroxy-3-methoxyphenyl)ethanone
CID 171020270
ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate
CID 18620132
2-(2-bromoacetyl)-4-fluoro-5-methoxybenzaldehyde
CID 171009532
5-amino-4-fluoro-2-methoxybenzamide;hydrochloride
CID 86711464
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216
2-amino-1-(5-chloro-2-fluoro-4-methoxyphenyl)ethanone
CID 84683219

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone?
The IUPAC name of 1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone (CID 171018288) is 1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone.
What is the SMILES notation for 1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone?
The canonical SMILES for 1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone is COc1cc(F)c(C(=O)CBr)cc1N.
What is the InChIKey of 1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone?
The InChIKey is FCMZUWHOQGPPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2/c1-14-9-3-6(11)5(2-7(9)12)8(13)4-10/h2-3H,4,12H2,1H3.
What are the key properties of 1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone?
1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone has a molecular weight of 262.08 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone is sourced from PubChem (CID 171018288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).