2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C12H15F3N4O2 — CID 61107945

IUPAC2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H15F3N4O2/c1-19(5-10(20)18-6-12(13,14)15)11(21)8-3-2-7(16)4-9(8)17/h2-4H,5-6,16-17H2,1H3,(H,18,20)
InChIKeyQAKHLNZUYCCXIG-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.60
Rot. Bonds4

About 2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 61107945) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

Compound Name2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
PubChem CID61107945
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H15F3N4O2/c1-19(5-10(20)18-6-12(13,14)15)11(21)8-3-2-7(16)4-9(8)17/h2-4H,5-6,16-17H2,1H3,(H,18,20)
InChIKeyQAKHLNZUYCCXIG-UHFFFAOYSA-N
XLogP0.60
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The IUPAC name of 2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 61107945) is 2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.
What is the SMILES notation for 2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The canonical SMILES for 2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is CN(CC(=O)NCC(F)(F)F)C(=O)c1ccc(N)cc1N.
What is the InChIKey of 2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The InChIKey is QAKHLNZUYCCXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-19(5-10(20)18-6-12(13,14)15)11(21)8-3-2-7(16)4-9(8)17/h2-4H,5-6,16-17H2,1H3,(H,18,20).
What are the key properties of 2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 304.27 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 61107945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).