4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide

C10H8F3N3O2 — CID 161446012

IUPAC4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc(C(N)=O)cc1
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)9(18)16-7(14)5-1-3-6(4-2-5)8(15)17/h1-4H,(H2,15,17)(H2,14,16,18)
InChIKeyVZWYYZCPIFOGCW-UHFFFAOYSA-N
MW259.19 g/mol
LogP0.79
Rot. Bonds2

About 4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide

4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide (PubChem CID 161446012) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
PubChem CID161446012
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc(C(N)=O)cc1
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)9(18)16-7(14)5-1-3-6(4-2-5)8(15)17/h1-4H,(H2,15,17)(H2,14,16,18)
InChIKeyVZWYYZCPIFOGCW-UHFFFAOYSA-N
XLogP0.79
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-Amidinobenzamide Hydrochloride
CID 2724293
2-(4-(Trifluoromethyl)phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135741330
4-Amidinobenzamide
CID 596019
N-[5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]benzamide
CID 2962120
4-(-N'-hydroxycarbamimidoyl)benzamide
CID 21328277
N-acetyl-4-(trifluoromethyl)benzamide
CID 134861958
N-[1-{[amino(4-methylphenyl)methylene]amino}-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]-2-fluorobenzamide
CID 579462
4-(4-Hydroxy-6-methyl-pyrimidin-2-yl)benzamide
CID 135418963
N-[1-{[amino(phenyl)methylene]amino}-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]benzamide
CID 569446
N-[1-(Benzimidoyl-amino)-2,2,2-trifluoro-1-trifluoromethyl-ethyl]-benzamide
CID 7300291
N-(trifluoroacetyl)benzamide
CID 13760191
4-Carbamimidoylbenzamide chloride
CID 45108879

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The IUPAC name of 4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide (CID 161446012) is 4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The InChIKey is VZWYYZCPIFOGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c11-10(12,13)9(18)16-7(14)5-1-3-6(4-2-5)8(15)17/h1-4H,(H2,15,17)(H2,14,16,18).
What are the key properties of 4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide has a molecular weight of 259.19 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide is sourced from PubChem (CID 161446012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).