2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide

C12H11FN2O3 — CID 63066965

IUPAC2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide
SMILESCC(=O)c1ccc(F)cc1OCC(=O)NCC#N
InChIInChI=1S/C12H11FN2O3/c1-8(16)10-3-2-9(13)6-11(10)18-7-12(17)15-5-4-14/h2-3,6H,5,7H2,1H3,(H,15,17)
InChIKeySUYYWTBUPMCFTF-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.05
Rot. Bonds5

About 2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide

2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide (PubChem CID 63066965) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide
PubChem CID63066965
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide
SMILESCC(=O)c1ccc(F)cc1OCC(=O)NCC#N
InChIInChI=1S/C12H11FN2O3/c1-8(16)10-3-2-9(13)6-11(10)18-7-12(17)15-5-4-14/h2-3,6H,5,7H2,1H3,(H,15,17)
InChIKeySUYYWTBUPMCFTF-UHFFFAOYSA-N
XLogP1.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetylphenoxy)-N-(cyanomethyl)acetamide
CID 24701029
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide
CID 78935744
2-(2-acetyl-5-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 115280511
4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675288
1-(2-ethoxy-4-fluorophenyl)ethanone
CID 63067474
1-[2-(2-chloroprop-2-enoxy)-4-fluorophenyl]ethanone
CID 63067319
2-(2-acetyl-4-fluorophenoxy)-N-propylacetamide
CID 71628000
4-(2-acetyl-5-fluorophenoxy)-N-methylbutanamide
CID 63891646
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924
2-(2-acetyl-5-methoxyphenoxy)-N-propylacetamide
CID 40625824
2-(5-amino-2-methylphenoxy)-N-(cyanomethyl)acetamide
CID 43520211
N-(2-aminoethyl)-2-(5-fluoro-2-methylphenoxy)acetamide
CID 102980804

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide (CID 63066965) is 2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide is CC(=O)c1ccc(F)cc1OCC(=O)NCC#N.
What is the InChIKey of 2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide?
The InChIKey is SUYYWTBUPMCFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-8(16)10-3-2-9(13)6-11(10)18-7-12(17)15-5-4-14/h2-3,6H,5,7H2,1H3,(H,15,17).
What are the key properties of 2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide?
2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide has a molecular weight of 250.23 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 63066965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).