N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide

C16H14FN3O2 — CID 16784468

IUPACN-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide
SMILESN#CCc1ccc(OCC(=O)Nc2ccc(F)c(N)c2)cc1
InChIInChI=1S/C16H14FN3O2/c17-14-6-3-12(9-15(14)19)20-16(21)10-22-13-4-1-11(2-5-13)7-8-18/h1-6,9H,7,10,19H2,(H,20,21)
InChIKeyORPOOAACJYTEPS-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.49
Rot. Bonds5

About N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide

N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide (PubChem CID 16784468) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide
PubChem CID16784468
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC NameN-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide
SMILESN#CCc1ccc(OCC(=O)Nc2ccc(F)c(N)c2)cc1
InChIInChI=1S/C16H14FN3O2/c17-14-6-3-12(9-15(14)19)20-16(21)10-22-13-4-1-11(2-5-13)7-8-18/h1-6,9H,7,10,19H2,(H,20,21)
InChIKeyORPOOAACJYTEPS-UHFFFAOYSA-N
XLogP2.49
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-fluorophenyl)-2-(3,4-difluorophenoxy)acetamide
CID 43554704
2-[4-(cyanomethyl)phenoxy]-N-(4-cyanophenyl)acetamide
CID 43824284
2-(4-aminophenoxy)-N-(3-cyano-4-fluorophenyl)acetamide
CID 62317828
N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 674702
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 8941088
N-(5-amino-2-methylphenyl)-2-[4-(cyanomethyl)phenoxy]acetamide
CID 16794287
N-(3-amino-4-chlorophenyl)-2-(4-fluorophenoxy)acetamide
CID 16788443
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630703
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7605031
N-(3-amino-4-methylphenyl)-2-(3-fluoro-4-methylphenoxy)acetamide
CID 107168696
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
N-[4-(cyanomethyl)phenyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 27446201

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide (CID 16784468) is N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide is N#CCc1ccc(OCC(=O)Nc2ccc(F)c(N)c2)cc1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide?
The InChIKey is ORPOOAACJYTEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c17-14-6-3-12(9-15(14)19)20-16(21)10-22-13-4-1-11(2-5-13)7-8-18/h1-6,9H,7,10,19H2,(H,20,21).
What are the key properties of N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide?
N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide has a molecular weight of 299.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-2-[4-(cyanomethyl)phenoxy]acetamide is sourced from PubChem (CID 16784468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).