2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one

C13H14FNO2 — CID 114736167

IUPAC2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C13H14FNO2/c1-7(2)12(15)13(16)11-6-8-5-9(14)3-4-10(8)17-11/h3-7,12H,15H2,1-2H3
InChIKeyHSLMSUAOYQWNPJ-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.74
Rot. Bonds3

About 2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one

2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one (PubChem CID 114736167) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one
PubChem CID114736167
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C13H14FNO2/c1-7(2)12(15)13(16)11-6-8-5-9(14)3-4-10(8)17-11/h3-7,12H,15H2,1-2H3
InChIKeyHSLMSUAOYQWNPJ-UHFFFAOYSA-N
XLogP2.74
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 114726024
2-(aminomethyl)-1-(5-fluoro-1-benzofuran-2-yl)-4-methylpentan-1-one
CID 114737121
1-(5-fluoro-1-benzofuran-2-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114736896
2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 114725706
1-(5-fluoro-1-benzofuran-2-yl)propan-1-one
CID 65426130
5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
CID 109388505
(5-fluoro-1-benzofuran-2-yl)-(3-fluoro-5-methylphenyl)methanone
CID 114725891
2,2,3,3,3-pentafluoro-1-(5-fluoro-1-benzofuran-2-yl)propan-1-one
CID 114038355
(5-fluoro-1-benzofuran-2-yl)-(2,4,6-trimethylphenyl)methanone
CID 115808993
3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114736778
[1-(aminomethyl)cyclobutyl]-(5-fluoro-1-benzofuran-2-yl)methanone
CID 114737162
5-fluoro-N-(4-hydroxy-2-methylpentyl)-1-benzofuran-2-carboxamide
CID 111447978

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one (CID 114736167) is 2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one is CC(C)C(N)C(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one?
The InChIKey is HSLMSUAOYQWNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-7(2)12(15)13(16)11-6-8-5-9(14)3-4-10(8)17-11/h3-7,12H,15H2,1-2H3.
What are the key properties of 2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one?
2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one has a molecular weight of 235.26 g/mol, XLogP of 2.74, 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-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 114736167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).