2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone

C12H9BrFNOS — CID 116601616

IUPAC2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone
SMILESNC(C(=O)c1cc(Br)ccc1F)c1cccs1
InChIInChI=1S/C12H9BrFNOS/c13-7-3-4-9(14)8(6-7)12(16)11(15)10-2-1-5-17-10/h1-6,11H,15H2
InChIKeyXFTUBODXSYVNPU-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.53
Rot. Bonds3

About 2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone

2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone (PubChem CID 116601616) has the molecular formula C12H9BrFNOS and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone
PubChem CID116601616
Molecular FormulaC12H9BrFNOS
Molecular Weight314.18 g/mol
Exact Mass312.96
IUPAC Name2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone
SMILESNC(C(=O)c1cc(Br)ccc1F)c1cccs1
InChIInChI=1S/C12H9BrFNOS/c13-7-3-4-9(14)8(6-7)12(16)11(15)10-2-1-5-17-10/h1-6,11H,15H2
InChIKeyXFTUBODXSYVNPU-UHFFFAOYSA-N
XLogP3.53
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone?
The IUPAC name of 2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone (CID 116601616) is 2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone?
The canonical SMILES for 2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone is NC(C(=O)c1cc(Br)ccc1F)c1cccs1.
What is the InChIKey of 2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone?
The InChIKey is XFTUBODXSYVNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNOS/c13-7-3-4-9(14)8(6-7)12(16)11(15)10-2-1-5-17-10/h1-6,11H,15H2.
What are the key properties of 2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone?
2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone has a molecular weight of 314.18 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 116601616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).