1-(2-amino-3-fluorophenyl)but-3-yn-1-one

C10H8FNO — CID 116597523

IUPAC1-(2-amino-3-fluorophenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1cccc(F)c1N
InChIInChI=1S/C10H8FNO/c1-2-4-9(13)7-5-3-6-8(11)10(7)12/h1,3,5-6H,4,12H2
InChIKeyMLLFCKSRYINQJJ-UHFFFAOYSA-N
MW177.18 g/mol
LogP1.61
Rot. Bonds2

About 1-(2-amino-3-fluorophenyl)but-3-yn-1-one

1-(2-amino-3-fluorophenyl)but-3-yn-1-one (PubChem CID 116597523) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 1-(2-amino-3-fluorophenyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(2-amino-3-fluorophenyl)but-3-yn-1-one
PubChem CID116597523
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name1-(2-amino-3-fluorophenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1cccc(F)c1N
InChIInChI=1S/C10H8FNO/c1-2-4-9(13)7-5-3-6-8(11)10(7)12/h1,3,5-6H,4,12H2
InChIKeyMLLFCKSRYINQJJ-UHFFFAOYSA-N
XLogP1.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminophenyl)but-3-yn-1-one
CID 64831983
1-(2-amino-3-fluorophenyl)hexan-1-one
CID 116597714
1-(2-amino-3-fluorophenyl)-2-cyclohexylethanone
CID 116597683
2-amino-3-fluoro-N-methylsulfonylbenzamide
CID 103287711
1-(2-amino-3-fluorophenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116597713
1-(2-amino-3-fluorophenyl)-2-(3,4-dichlorophenyl)ethanone
CID 116597538
2-amino-3-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106291883
1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114962023
2-amino-3-fluoro-N-propan-2-ylbenzamide
CID 62648902
2-amino-3-fluoro-N',N'-dimethylbenzohydrazide
CID 83021184
(2-amino-3-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 62650888
2-amino-3-fluoro-N-[(2R)-2-hydroxypropyl]benzamide
CID 96696408

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-fluorophenyl)but-3-yn-1-one?
The IUPAC name of 1-(2-amino-3-fluorophenyl)but-3-yn-1-one (CID 116597523) is 1-(2-amino-3-fluorophenyl)but-3-yn-1-one.
What is the SMILES notation for 1-(2-amino-3-fluorophenyl)but-3-yn-1-one?
The canonical SMILES for 1-(2-amino-3-fluorophenyl)but-3-yn-1-one is C#CCC(=O)c1cccc(F)c1N.
What is the InChIKey of 1-(2-amino-3-fluorophenyl)but-3-yn-1-one?
The InChIKey is MLLFCKSRYINQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c1-2-4-9(13)7-5-3-6-8(11)10(7)12/h1,3,5-6H,4,12H2.
What are the key properties of 1-(2-amino-3-fluorophenyl)but-3-yn-1-one?
1-(2-amino-3-fluorophenyl)but-3-yn-1-one has a molecular weight of 177.18 g/mol, XLogP of 1.61, 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-fluorophenyl)but-3-yn-1-one is sourced from PubChem (CID 116597523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).