4-acetyl-2-amino-3-fluorobenzonitrile

C9H7FN2O — CID 171010535

IUPAC4-acetyl-2-amino-3-fluorobenzonitrile
SMILESCC(=O)c1ccc(C#N)c(N)c1F
InChIInChI=1S/C9H7FN2O/c1-5(13)7-3-2-6(4-11)9(12)8(7)10/h2-3H,12H2,1H3
InChIKeyVIXNPFSURBHURU-UHFFFAOYSA-N
MW178.17 g/mol
LogP1.48
Rot. Bonds1

About 4-acetyl-2-amino-3-fluorobenzonitrile

4-acetyl-2-amino-3-fluorobenzonitrile (PubChem CID 171010535) has the molecular formula C9H7FN2O and a molecular weight of 178.17 g/mol. Its IUPAC name is 4-acetyl-2-amino-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-amino-3-fluorobenzonitrile
PubChem CID171010535
Molecular FormulaC9H7FN2O
Molecular Weight178.17 g/mol
Exact Mass178.05
IUPAC Name4-acetyl-2-amino-3-fluorobenzonitrile
SMILESCC(=O)c1ccc(C#N)c(N)c1F
InChIInChI=1S/C9H7FN2O/c1-5(13)7-3-2-6(4-11)9(12)8(7)10/h2-3H,12H2,1H3
InChIKeyVIXNPFSURBHURU-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

4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
4-acetyl-3-amino-2-hydroxybenzonitrile
CID 171012109
4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373
3-acetyl-2-aminobenzonitrile
CID 45086189
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
4-acetyl-3-bromo-2-iodobenzonitrile
CID 171005017
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
4-acetyl-2-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031263

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-amino-3-fluorobenzonitrile?
The IUPAC name of 4-acetyl-2-amino-3-fluorobenzonitrile (CID 171010535) is 4-acetyl-2-amino-3-fluorobenzonitrile.
What is the SMILES notation for 4-acetyl-2-amino-3-fluorobenzonitrile?
The canonical SMILES for 4-acetyl-2-amino-3-fluorobenzonitrile is CC(=O)c1ccc(C#N)c(N)c1F.
What is the InChIKey of 4-acetyl-2-amino-3-fluorobenzonitrile?
The InChIKey is VIXNPFSURBHURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O/c1-5(13)7-3-2-6(4-11)9(12)8(7)10/h2-3H,12H2,1H3.
What are the key properties of 4-acetyl-2-amino-3-fluorobenzonitrile?
4-acetyl-2-amino-3-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 4-acetyl-2-amino-3-fluorobenzonitrile is sourced from PubChem (CID 171010535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).