2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid

C14H17F4N5O4 — CID 171352746

IUPAC2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)N/C(N)=N/CC(=O)Nc1ccc(F)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16FN5O2.C2HF3O2/c1-7-5-8(13)3-4-9(7)17-10(19)6-16-11(14)18-12(20)15-2;3-2(4,5)1(6)7/h3-5H,6H2,1-2H3,(H,17,19)(H4,14,15,16,18,20);(H,6,7)
InChIKeyGDGUMHJXHDKPSX-UHFFFAOYSA-N
MW395.31 g/mol
LogP0.95
Rot. Bonds3

About 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid

2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 171352746) has the molecular formula C14H17F4N5O4 and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID171352746
Molecular FormulaC14H17F4N5O4
Molecular Weight395.31 g/mol
Exact Mass395.12
IUPAC Name2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)N/C(N)=N/CC(=O)Nc1ccc(F)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16FN5O2.C2HF3O2/c1-7-5-8(13)3-4-9(7)17-10(19)6-16-11(14)18-12(20)15-2;3-2(4,5)1(6)7/h3-5H,6H2,1-2H3,(H,17,19)(H4,14,15,16,18,20);(H,6,7)
InChIKeyGDGUMHJXHDKPSX-UHFFFAOYSA-N
XLogP0.95
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[[amino-(methylcarbamoylamino)methylidene]amino]acetyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 171351235
2-ethyl-1-(4-fluoro-2-methylphenyl)guanidine
CID 62381276
5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
1-(4-fluoro-2-methylphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 71672872
2-(4-fluoro-2-methylanilino)-2-methylpropanoic acid
CID 82236348
N-(4-fluoro-2-methylphenyl)-3-hydroxy-3-phenylbutanamide
CID 110024305
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
2-(4-fluoro-2-methylanilino)-N-(methylcarbamoyl)propanamide
CID 43084052
5-amino-N-(4-fluoro-2-methylphenyl)-4-methylpentanamide
CID 82016801
4-amino-N-(4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 81070633
N-(4-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 7751880
N-(4-fluoro-2-methylphenyl)hexanamide
CID 17069266

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 171352746) is 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid is CNC(=O)N/C(N)=N/CC(=O)Nc1ccc(F)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GDGUMHJXHDKPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O2.C2HF3O2/c1-7-5-8(13)3-4-9(7)17-10(19)6-16-11(14)18-12(20)15-2;3-2(4,5)1(6)7/h3-5H,6H2,1-2H3,(H,17,19)(H4,14,15,16,18,20);(H,6,7).
What are the key properties of 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid?
2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 395.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(4-fluoro-2-methylphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171352746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).