3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide

C16H12F2N4O — CID 158537950

IUPAC3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide
SMILESCC(=O)Nc1cc(C#N)ccc1F.N#Cc1ccc(F)c(N)c1
InChIInChI=1S/C9H7FN2O.C7H5FN2/c1-6(13)12-9-4-7(5-11)2-3-8(9)10;8-6-2-1-5(4-9)3-7(6)10/h2-4H,1H3,(H,12,13);1-3H,10H2
InChIKeyHOEBFCGSOAWZHC-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.94
Rot. Bonds1

About 3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide

3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide (PubChem CID 158537950) has the molecular formula C16H12F2N4O and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide
PubChem CID158537950
Molecular FormulaC16H12F2N4O
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide
SMILESCC(=O)Nc1cc(C#N)ccc1F.N#Cc1ccc(F)c(N)c1
InChIInChI=1S/C9H7FN2O.C7H5FN2/c1-6(13)12-9-4-7(5-11)2-3-8(9)10;8-6-2-1-5(4-9)3-7(6)10/h2-4H,1H3,(H,12,13);1-3H,10H2
InChIKeyHOEBFCGSOAWZHC-UHFFFAOYSA-N
XLogP2.94
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.94
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-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
N-(2-amino-4-cyanophenyl)-2,2-dimethylpropanamide
CID 78965394
N-(2-amino-4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 81287674
N-(2-amino-4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 78965367
N-(2-amino-4-cyanophenyl)-5-fluoro-2-hydroxybenzamide
CID 115298380
N-(2-amino-4-cyanophenyl)-3-bromo-4-fluorobenzamide
CID 107948846
acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid
CID 175589874
N-[2-(2-amino-5-cyanophenoxy)phenyl]acetamide
CID 104712475
N-(2-amino-4-cyanophenyl)-4-methylbenzamide
CID 78965634
N-(2-amino-4-cyanophenyl)-2-methylsulfanylacetamide
CID 78965600
N-[2-amino-5-(4-cyanophenyl)sulfanylphenyl]acetamide
CID 70626300

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide?
The IUPAC name of 3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide (CID 158537950) is 3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide.
What is the SMILES notation for 3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide?
The canonical SMILES for 3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide is CC(=O)Nc1cc(C#N)ccc1F.N#Cc1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide?
The InChIKey is HOEBFCGSOAWZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O.C7H5FN2/c1-6(13)12-9-4-7(5-11)2-3-8(9)10;8-6-2-1-5(4-9)3-7(6)10/h2-4H,1H3,(H,12,13);1-3H,10H2.
What are the key properties of 3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide?
3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide has a molecular weight of 314.30 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide is sourced from PubChem (CID 158537950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).