3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one

C9H9BrFNO — CID 106647099

IUPAC3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
SMILESNCCC(=O)c1cccc(Br)c1F
InChIInChI=1S/C9H9BrFNO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3H,4-5,12H2
InChIKeyDROYBIBECDKBGA-UHFFFAOYSA-N
MW246.08 g/mol
LogP2.12
Rot. Bonds3

About 3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one

3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one (PubChem CID 106647099) has the molecular formula C9H9BrFNO and a molecular weight of 246.08 g/mol. Its IUPAC name is 3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
PubChem CID106647099
Molecular FormulaC9H9BrFNO
Molecular Weight246.08 g/mol
Exact Mass244.99
IUPAC Name3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
SMILESNCCC(=O)c1cccc(Br)c1F
InChIInChI=1S/C9H9BrFNO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3H,4-5,12H2
InChIKeyDROYBIBECDKBGA-UHFFFAOYSA-N
XLogP2.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-bromo-2-fluorophenyl)-3-thiophen-3-ylpropan-1-one
CID 107957142
2-(1-aminocyclopentyl)-1-(3-bromo-2-fluorophenyl)ethanone
CID 106647185
3-amino-1-(3-fluoro-2-hydroxyphenyl)propan-1-one
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1-(3-bromo-2-fluorophenyl)-2-(2,6-dichlorophenyl)ethanone
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1-(3-bromo-2-fluorophenyl)-2-phenoxyethanone
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CID 117441624

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one?
The IUPAC name of 3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one (CID 106647099) is 3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one is NCCC(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one?
The InChIKey is DROYBIBECDKBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3H,4-5,12H2.
What are the key properties of 3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one?
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one has a molecular weight of 246.08 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one is sourced from PubChem (CID 106647099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).