N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide

C12H12FN3O — CID 538555

IUPACN-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide
SMILESCC(C)C(=O)C(C#N)=NNc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O/c1-8(2)12(17)11(7-14)16-15-10-5-3-9(13)4-6-10/h3-6,8,15H,1-2H3
InChIKeyYDTZZNNARQHVJB-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.34
Rot. Bonds4

About N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide

N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide (PubChem CID 538555) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide.

Molecular Properties

Compound NameN-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide
PubChem CID538555
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC NameN-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide
SMILESCC(C)C(=O)C(C#N)=NNc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O/c1-8(2)12(17)11(7-14)16-15-10-5-3-9(13)4-6-10/h3-6,8,15H,1-2H3
InChIKeyYDTZZNNARQHVJB-UHFFFAOYSA-N
XLogP2.34
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide
CID 6369153
2-[(4-fluorophenyl)hydrazinylidene]propanedinitrile
CID 832904
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
(2E)-2-[(4-fluorophenyl)hydrazinylidene]propanoic acid
CID 156507863
methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620
2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 5361268
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide?
The IUPAC name of N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide (CID 538555) is N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide.
What is the SMILES notation for N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide?
The canonical SMILES for N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide is CC(C)C(=O)C(C#N)=NNc1ccc(F)cc1.
What is the InChIKey of N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide?
The InChIKey is YDTZZNNARQHVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-8(2)12(17)11(7-14)16-15-10-5-3-9(13)4-6-10/h3-6,8,15H,1-2H3.
What are the key properties of N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide?
N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide has a molecular weight of 233.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide is sourced from PubChem (CID 538555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).