N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide

C11H12FN3O — CID 28892313

IUPACN-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide
SMILESCc1ccc(NCC(=O)NCC#N)c(F)c1
InChIInChI=1S/C11H12FN3O/c1-8-2-3-10(9(12)6-8)15-7-11(16)14-5-4-13/h2-3,6,15H,5,7H2,1H3,(H,14,16)
InChIKeyFXKRCGPVWKXADE-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.19
Rot. Bonds4

About N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide

N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide (PubChem CID 28892313) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide
PubChem CID28892313
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC NameN-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide
SMILESCc1ccc(NCC(=O)NCC#N)c(F)c1
InChIInChI=1S/C11H12FN3O/c1-8-2-3-10(9(12)6-8)15-7-11(16)14-5-4-13/h2-3,6,15H,5,7H2,1H3,(H,14,16)
InChIKeyFXKRCGPVWKXADE-UHFFFAOYSA-N
XLogP1.19
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-5-methylanilino)-N-(cyanomethyl)acetamide
CID 82713144
N-(2,4-dimethylphenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100979
N-(3-cyanophenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100932
N-butan-2-yl-2-(2-fluoro-4-methylanilino)acetamide
CID 43089124
2-(2-fluoro-4-methylanilino)-N-pentan-2-ylacetamide
CID 60688483
N-(dicyclopropylmethyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 29457118
N-(2-cyanoethyl)-2-(2,5-dimethylanilino)acetamide
CID 28585854
2-(4-cyano-2-fluoroanilino)-N-(2-methylpropyl)acetamide
CID 78916121
2-(4-bromo-2-fluoroanilino)-N-(2-bromo-4-methylphenyl)acetamide
CID 42125828
2-(2-fluoro-4-methylanilino)-N-(oxan-4-yl)acetamide
CID 63099891
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide (CID 28892313) is N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide is Cc1ccc(NCC(=O)NCC#N)c(F)c1.
What is the InChIKey of N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide?
The InChIKey is FXKRCGPVWKXADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-8-2-3-10(9(12)6-8)15-7-11(16)14-5-4-13/h2-3,6,15H,5,7H2,1H3,(H,14,16).
What are the key properties of N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide?
N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide has a molecular weight of 221.23 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide is sourced from PubChem (CID 28892313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).