2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide

C12H10F3N3O2 — CID 54415420

IUPAC2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide
SMILESCNC(=O)C(C#N)(C(N)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O2/c1-18-10(20)11(6-16,9(17)19)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H2,17,19)(H,18,20)
InChIKeyVXBMWUNISGESTA-UHFFFAOYSA-N
MW285.23 g/mol
LogP0.70
Rot. Bonds3

About 2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide

2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide (PubChem CID 54415420) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide
PubChem CID54415420
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide
SMILESCNC(=O)C(C#N)(C(N)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O2/c1-18-10(20)11(6-16,9(17)19)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H2,17,19)(H,18,20)
InChIKeyVXBMWUNISGESTA-UHFFFAOYSA-N
XLogP0.70
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide (CID 54415420) is 2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide is CNC(=O)C(C#N)(C(N)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is VXBMWUNISGESTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-18-10(20)11(6-16,9(17)19)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H2,17,19)(H,18,20).
What are the key properties of 2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide?
2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 285.23 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N'-methyl-2-[4-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 54415420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).