2-acetyl-4-amino-6-fluorobenzonitrile

C9H7FN2O — CID 171011168

IUPAC2-acetyl-4-amino-6-fluorobenzonitrile
SMILESCC(=O)c1cc(N)cc(F)c1C#N
InChIInChI=1S/C9H7FN2O/c1-5(13)7-2-6(12)3-9(10)8(7)4-11/h2-3H,12H2,1H3
InChIKeyUASMAUIFNSGXET-UHFFFAOYSA-N
MW178.17 g/mol
LogP1.48
Rot. Bonds1

About 2-acetyl-4-amino-6-fluorobenzonitrile

2-acetyl-4-amino-6-fluorobenzonitrile (PubChem CID 171011168) has the molecular formula C9H7FN2O and a molecular weight of 178.17 g/mol. Its IUPAC name is 2-acetyl-4-amino-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-amino-6-fluorobenzonitrile
PubChem CID171011168
Molecular FormulaC9H7FN2O
Molecular Weight178.17 g/mol
Exact Mass178.05
IUPAC Name2-acetyl-4-amino-6-fluorobenzonitrile
SMILESCC(=O)c1cc(N)cc(F)c1C#N
InChIInChI=1S/C9H7FN2O/c1-5(13)7-2-6(12)3-9(10)8(7)4-11/h2-3H,12H2,1H3
InChIKeyUASMAUIFNSGXET-UHFFFAOYSA-N
XLogP1.48
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-6-fluoro-4-iodobenzonitrile
CID 131536374
2-acetyl-6-fluoro-4-methoxybenzonitrile
CID 131604971
3-acetyl-5-amino-2-iodobenzonitrile
CID 171025472
2-acetyl-6-amino-4-(difluoromethyl)benzonitrile
CID 170995908
1-(4-amino-2-fluorophenyl)ethanone
CID 14621110
2-acetyl-4-fluoro-6-formylbenzonitrile
CID 171031151
1-(4-amino-2-fluorophenyl)ethanone;hydrochloride
CID 118817764
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
5-acetyl-2-amino-3,6-dichlorobenzonitrile
CID 14621101
1-(2,4,5-triaminophenyl)ethanone
CID 163413679
4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-amino-6-fluorobenzonitrile?
The IUPAC name of 2-acetyl-4-amino-6-fluorobenzonitrile (CID 171011168) is 2-acetyl-4-amino-6-fluorobenzonitrile.
What is the SMILES notation for 2-acetyl-4-amino-6-fluorobenzonitrile?
The canonical SMILES for 2-acetyl-4-amino-6-fluorobenzonitrile is CC(=O)c1cc(N)cc(F)c1C#N.
What is the InChIKey of 2-acetyl-4-amino-6-fluorobenzonitrile?
The InChIKey is UASMAUIFNSGXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O/c1-5(13)7-2-6(12)3-9(10)8(7)4-11/h2-3H,12H2,1H3.
What are the key properties of 2-acetyl-4-amino-6-fluorobenzonitrile?
2-acetyl-4-amino-6-fluorobenzonitrile has a molecular weight of 178.17 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-amino-6-fluorobenzonitrile is sourced from PubChem (CID 171011168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).