2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane

C18H20FN3O2 — CID 155747876

IUPAC2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane
SMILESCC.CC(=O)c1c(N)ccc(Oc2c(F)ccc(N)c2C#N)c1C
InChIInChI=1S/C16H14FN3O2.C2H6/c1-8-14(6-5-13(20)15(8)9(2)21)22-16-10(7-18)12(19)4-3-11(16)17;1-2/h3-6H,19-20H2,1-2H3;1-2H3
InChIKeyFISPQDVONUOEGG-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.19
Rot. Bonds3

About 2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane

2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane (PubChem CID 155747876) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane.

Molecular Properties

Compound Name2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane
PubChem CID155747876
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane
SMILESCC.CC(=O)c1c(N)ccc(Oc2c(F)ccc(N)c2C#N)c1C
InChIInChI=1S/C16H14FN3O2.C2H6/c1-8-14(6-5-13(20)15(8)9(2)21)22-16-10(7-18)12(19)4-3-11(16)17;1-2/h3-6H,19-20H2,1-2H3;1-2H3
InChIKeyFISPQDVONUOEGG-UHFFFAOYSA-N
XLogP4.19
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile
CID 166168415
1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443778
1-[6-amino-3-(difluoromethoxy)-2-methylphenyl]ethanone
CID 131379036
2-acetyl-3-fluoro-6-methoxybenzonitrile
CID 83410546
1-[3-(3-amino-2-chloro-5,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone
CID 155443762
6-amino-2-cyano-3-fluorobenzoic acid
CID 171011234
6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
CID 171011105
1-(6-fluoro-3-methoxy-2-methylphenyl)ethanone
CID 84658392
1-(6-amino-3-fluoro-2-hydroxyphenyl)ethanone
CID 171017806
2-acetyl-4-amino-3-methylbenzonitrile
CID 171013379
1-(3-fluoro-6-methoxy-2-methylphenyl)ethanone
CID 84658391
1-(3-amino-6-fluoro-2-hydroxyphenyl)ethanone
CID 131372695

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane?
The IUPAC name of 2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane (CID 155747876) is 2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane.
What is the SMILES notation for 2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane?
The canonical SMILES for 2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane is CC.CC(=O)c1c(N)ccc(Oc2c(F)ccc(N)c2C#N)c1C.
What is the InChIKey of 2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane?
The InChIKey is FISPQDVONUOEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2.C2H6/c1-8-14(6-5-13(20)15(8)9(2)21)22-16-10(7-18)12(19)4-3-11(16)17;1-2/h3-6H,19-20H2,1-2H3;1-2H3.
What are the key properties of 2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane?
2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane has a molecular weight of 329.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane is sourced from PubChem (CID 155747876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).