2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide

C12H14FN3O2 — CID 78935744

IUPAC2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide
SMILESC[C@@H](N)c1ccc(F)cc1OCC(=O)NCC#N
InChIInChI=1S/C12H14FN3O2/c1-8(15)10-3-2-9(13)6-11(10)18-7-12(17)16-5-4-14/h2-3,6,8H,5,7,15H2,1H3,(H,16,17)/t8-/m1/s1
InChIKeyWSGYZAHYXICRHJ-MRVPVSSYSA-N
MW251.26 g/mol
LogP0.86
Rot. Bonds5

About 2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide

2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide (PubChem CID 78935744) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide
PubChem CID78935744
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide
SMILESC[C@@H](N)c1ccc(F)cc1OCC(=O)NCC#N
InChIInChI=1S/C12H14FN3O2/c1-8(15)10-3-2-9(13)6-11(10)18-7-12(17)16-5-4-14/h2-3,6,8H,5,7,15H2,1H3,(H,16,17)/t8-/m1/s1
InChIKeyWSGYZAHYXICRHJ-MRVPVSSYSA-N
XLogP0.86
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(2-methylpropyl)acetamide
CID 63368195
2-[2-(1-aminoethyl)-5-fluorophenoxy]-N-(2-methoxyethyl)acetamide
CID 63066535
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-methylacetamide
CID 78936103
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 78935841
2-[2-(1-aminoethyl)-5-fluorophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63064235
2-[2-(1-aminoethyl)-5-fluorophenoxy]acetamide
CID 63066360
2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide
CID 63066965
2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide
CID 78932736
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-pentan-2-ylacetamide
CID 78935876
2-[2-(1-aminoethyl)-5-fluorophenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 63066536
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-cyclopentylacetamide
CID 78935687
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78932178

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide (CID 78935744) is 2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide is C[C@@H](N)c1ccc(F)cc1OCC(=O)NCC#N.
What is the InChIKey of 2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is WSGYZAHYXICRHJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-8(15)10-3-2-9(13)6-11(10)18-7-12(17)16-5-4-14/h2-3,6,8H,5,7,15H2,1H3,(H,16,17)/t8-/m1/s1.
What are the key properties of 2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide?
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 251.26 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 78935744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).