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

C13H14FNO2 — CID 114736778

IUPAC3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one
SMILESCC(C)(N)CC(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C13H14FNO2/c1-13(2,15)7-10(16)12-6-8-5-9(14)3-4-11(8)17-12/h3-6H,7,15H2,1-2H3
InChIKeyCNLZQKHYASGINW-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.88
Rot. Bonds3

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

3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one (PubChem CID 114736778) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one
PubChem CID114736778
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one
SMILESCC(C)(N)CC(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C13H14FNO2/c1-13(2,15)7-10(16)12-6-8-5-9(14)3-4-11(8)17-12/h3-6H,7,15H2,1-2H3
InChIKeyCNLZQKHYASGINW-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-1-benzofuran-2-yl)propan-1-one
CID 65426130
2-(4-aminophenyl)-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 114736180
2-ethoxy-1-(5-fluoro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 114726166
5-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-1-benzofuran-2-carboxamide
CID 111694876
2,2-difluoro-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 114726024
2-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114736167
2,2,3,3,3-pentafluoro-1-(5-fluoro-1-benzofuran-2-yl)propan-1-one
CID 114038355
2,2-diethoxy-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 114725706
2-cycloheptyl-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 115808809
1-(5-fluoro-1-benzofuran-2-yl)-3-(3-methylphenyl)propan-1-one
CID 105132388
5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
CID 109388505
1-(1-benzofuran-2-yl)-3,3-dimethylbutan-1-one
CID 114725277

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one (CID 114736778) is 3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one is CC(C)(N)CC(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one?
The InChIKey is CNLZQKHYASGINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-13(2,15)7-10(16)12-6-8-5-9(14)3-4-11(8)17-12/h3-6H,7,15H2,1-2H3.
What are the key properties of 3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one?
3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one has a molecular weight of 235.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 114736778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).