4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide

C11H9F2N3O2 — CID 144743980

IUPAC4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide
SMILESN#CCC(=O)NCc1ccc(C(N)=O)c(F)c1F
InChIInChI=1S/C11H9F2N3O2/c12-9-6(5-16-8(17)3-4-14)1-2-7(10(9)13)11(15)18/h1-2H,3,5H2,(H2,15,18)(H,16,17)
InChIKeyXWLBDBUSPREWNN-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.59
Rot. Bonds4

About 4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide

4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide (PubChem CID 144743980) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide.

Molecular Properties

Compound Name4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide
PubChem CID144743980
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide
SMILESN#CCC(=O)NCc1ccc(C(N)=O)c(F)c1F
InChIInChI=1S/C11H9F2N3O2/c12-9-6(5-16-8(17)3-4-14)1-2-7(10(9)13)11(15)18/h1-2H,3,5H2,(H2,15,18)(H,16,17)
InChIKeyXWLBDBUSPREWNN-UHFFFAOYSA-N
XLogP0.59
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-[(3-sulfamoylpropanoylamino)methyl]benzamide
CID 144743988
2,3-difluoro-4-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]benzamide
CID 141369270
2,3-difluoro-4-[[[2-(oxan-4-yl)acetyl]amino]methyl]benzamide
CID 144743989
2,3-difluoro-4-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]methyl]benzamide
CID 141369274
2-cyano-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 99830862
2-cyano-N-[(4-fluorophenyl)methyl]acetamide
CID 4183587
2-cyano-N-[(2,4-dimethoxy-3-methylphenyl)methyl]acetamide
CID 115173101
2-cyano-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384971
sodium;N-benzyl-2-cyanoacetamide;hydride
CID 173433462
N-[(2,3,4-trifluorophenyl)methyl]propanamide
CID 110477463
2-chloro-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923501
6-amino-N-[(2,3,4-trifluorophenyl)methyl]hexanamide
CID 110482622

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide?
The IUPAC name of 4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide (CID 144743980) is 4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide.
What is the SMILES notation for 4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide?
The canonical SMILES for 4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide is N#CCC(=O)NCc1ccc(C(N)=O)c(F)c1F.
What is the InChIKey of 4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide?
The InChIKey is XWLBDBUSPREWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c12-9-6(5-16-8(17)3-4-14)1-2-7(10(9)13)11(15)18/h1-2H,3,5H2,(H2,15,18)(H,16,17).
What are the key properties of 4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide?
4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide has a molecular weight of 253.21 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-cyanoacetyl)amino]methyl]-2,3-difluorobenzamide is sourced from PubChem (CID 144743980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).