1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone

C8H6Br2FNO — CID 171016538

IUPAC1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone
SMILESNc1c(C(=O)CBr)ccc(F)c1Br
InChIInChI=1S/C8H6Br2FNO/c9-3-6(13)4-1-2-5(11)7(10)8(4)12/h1-2H,3,12H2
InChIKeyCOCXTBMBBRPFJX-UHFFFAOYSA-N
MW310.95 g/mol
LogP2.75
Rot. Bonds2

About 1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone

1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone (PubChem CID 171016538) has the molecular formula C8H6Br2FNO and a molecular weight of 310.95 g/mol. Its IUPAC name is 1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone
PubChem CID171016538
Molecular FormulaC8H6Br2FNO
Molecular Weight310.95 g/mol
Exact Mass308.88
IUPAC Name1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone
SMILESNc1c(C(=O)CBr)ccc(F)c1Br
InChIInChI=1S/C8H6Br2FNO/c9-3-6(13)4-1-2-5(11)7(10)8(4)12/h1-2H,3,12H2
InChIKeyCOCXTBMBBRPFJX-UHFFFAOYSA-N
XLogP2.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.95
LogP ≤ 52.75
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-(3-bromo-2,4-difluorophenyl)ethanone
CID 122237020
2-amino-3-bromo-4-fluorobenzamide
CID 139748040
2-bromo-1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 131414926
2-bromo-1-(2-bromo-3,5-difluorophenyl)ethanone
CID 122237338
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443
1-(2-amino-3,5-difluorophenyl)-2-bromoethanone
CID 171017638
2-bromo-1-(2-bromo-3-fluoro-4-methylphenyl)ethanone
CID 171007588
2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
CID 171025263
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
N-[3-(2-bromoacetyl)-2,6-difluorophenyl]acetamide
CID 138485782
1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone
CID 171012441
2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone
CID 130839411

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone?
The IUPAC name of 1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone (CID 171016538) is 1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone.
What is the SMILES notation for 1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone?
The canonical SMILES for 1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone is Nc1c(C(=O)CBr)ccc(F)c1Br.
What is the InChIKey of 1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone?
The InChIKey is COCXTBMBBRPFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2FNO/c9-3-6(13)4-1-2-5(11)7(10)8(4)12/h1-2H,3,12H2.
What are the key properties of 1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone?
1-(2-amino-3-bromo-4-fluorophenyl)-2-bromoethanone has a molecular weight of 310.95 g/mol, XLogP of 2.75, 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-bromo-4-fluorophenyl)-2-bromoethanone is sourced from PubChem (CID 171016538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).