2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile

C16H13FN2O2 — CID 166168415

IUPAC2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile
SMILESCC(=O)c1cc(Oc2c(F)ccc(C)c2C#N)ccc1N
InChIInChI=1S/C16H13FN2O2/c1-9-3-5-14(17)16(13(9)8-18)21-11-4-6-15(19)12(7-11)10(2)20/h3-7H,19H2,1-2H3
InChIKeyPMCYZNQOGFWZQU-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.58
Rot. Bonds3

About 2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile

2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile (PubChem CID 166168415) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile
PubChem CID166168415
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile
SMILESCC(=O)c1cc(Oc2c(F)ccc(C)c2C#N)ccc1N
InChIInChI=1S/C16H13FN2O2/c1-9-3-5-14(17)16(13(9)8-18)21-11-4-6-15(19)12(7-11)10(2)20/h3-7H,19H2,1-2H3
InChIKeyPMCYZNQOGFWZQU-UHFFFAOYSA-N
XLogP3.58
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile
CID 166168947
2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile
CID 166168641
1-[2-amino-5-(2-fluorophenoxy)phenyl]ethanone
CID 113433083
1-[2-amino-5-(4-iodophenoxy)phenyl]ethanone
CID 104613269
2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane
CID 155747876
1-[2-amino-4-(3-fluoro-4-methylphenoxy)phenyl]ethanone
CID 107168510
2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile
CID 104613186
1-[2-amino-5-(4-fluoro-3-methylanilino)phenyl]ethanone
CID 104612747
1-[2-amino-4-(3-bromo-4-fluorophenoxy)phenyl]ethanone
CID 104529391
2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene
CID 158765392
4-(2-acetyl-6-fluorophenoxy)benzonitrile
CID 114058519
methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate
CID 63423643

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile?
The IUPAC name of 2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile (CID 166168415) is 2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile.
What is the SMILES notation for 2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile?
The canonical SMILES for 2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile is CC(=O)c1cc(Oc2c(F)ccc(C)c2C#N)ccc1N.
What is the InChIKey of 2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile?
The InChIKey is PMCYZNQOGFWZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-9-3-5-14(17)16(13(9)8-18)21-11-4-6-15(19)12(7-11)10(2)20/h3-7H,19H2,1-2H3.
What are the key properties of 2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile?
2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile has a molecular weight of 284.29 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile is sourced from PubChem (CID 166168415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).