1-(2-amino-3,5-difluorophenyl)-2-bromoethanone

C8H6BrF2NO — CID 171017638

IUPAC1-(2-amino-3,5-difluorophenyl)-2-bromoethanone
SMILESNc1c(F)cc(F)cc1C(=O)CBr
InChIInChI=1S/C8H6BrF2NO/c9-3-7(13)5-1-4(10)2-6(11)8(5)12/h1-2H,3,12H2
InChIKeyDTDGPLNUXKLREC-UHFFFAOYSA-N
MW250.04 g/mol
LogP2.12
Rot. Bonds2

About 1-(2-amino-3,5-difluorophenyl)-2-bromoethanone

1-(2-amino-3,5-difluorophenyl)-2-bromoethanone (PubChem CID 171017638) has the molecular formula C8H6BrF2NO and a molecular weight of 250.04 g/mol. Its IUPAC name is 1-(2-amino-3,5-difluorophenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(2-amino-3,5-difluorophenyl)-2-bromoethanone
PubChem CID171017638
Molecular FormulaC8H6BrF2NO
Molecular Weight250.04 g/mol
Exact Mass248.96
IUPAC Name1-(2-amino-3,5-difluorophenyl)-2-bromoethanone
SMILESNc1c(F)cc(F)cc1C(=O)CBr
InChIInChI=1S/C8H6BrF2NO/c9-3-7(13)5-1-4(10)2-6(11)8(5)12/h1-2H,3,12H2
InChIKeyDTDGPLNUXKLREC-UHFFFAOYSA-N
XLogP2.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 52.12
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-bromo-3,5-difluorophenyl)ethanone
CID 122237338
1-(2-amino-3-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021726
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone
CID 171016538
1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021855
2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone
CID 131094732
2-bromo-1-(5-fluoro-2-hydroxy-3-methoxyphenyl)ethanone
CID 171020270
2-bromo-1-(5-fluoro-3-iodo-2-methoxyphenyl)ethanone
CID 171022554
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676
1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone
CID 171018288
1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone
CID 163610745
2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 53441697

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,5-difluorophenyl)-2-bromoethanone?
The IUPAC name of 1-(2-amino-3,5-difluorophenyl)-2-bromoethanone (CID 171017638) is 1-(2-amino-3,5-difluorophenyl)-2-bromoethanone.
What is the SMILES notation for 1-(2-amino-3,5-difluorophenyl)-2-bromoethanone?
The canonical SMILES for 1-(2-amino-3,5-difluorophenyl)-2-bromoethanone is Nc1c(F)cc(F)cc1C(=O)CBr.
What is the InChIKey of 1-(2-amino-3,5-difluorophenyl)-2-bromoethanone?
The InChIKey is DTDGPLNUXKLREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO/c9-3-7(13)5-1-4(10)2-6(11)8(5)12/h1-2H,3,12H2.
What are the key properties of 1-(2-amino-3,5-difluorophenyl)-2-bromoethanone?
1-(2-amino-3,5-difluorophenyl)-2-bromoethanone has a molecular weight of 250.04 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,5-difluorophenyl)-2-bromoethanone is sourced from PubChem (CID 171017638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).