4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide

C10H8F3N3O2 — CID 123213679

IUPAC4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide
SMILESNC(=O)c1ccc(/C(N=O)=N/CC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)5-15-9(16-18)7-3-1-6(2-4-7)8(14)17/h1-4H,5H2,(H2,14,17)/b15-9-
InChIKeyGVBUDDOWWZTTPG-DHDCSXOGSA-N
MW259.19 g/mol
LogP1.86
Rot. Bonds3

About 4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide

4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide (PubChem CID 123213679) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide
PubChem CID123213679
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide
SMILESNC(=O)c1ccc(/C(N=O)=N/CC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)5-15-9(16-18)7-3-1-6(2-4-7)8(14)17/h1-4H,5H2,(H2,14,17)/b15-9-
InChIKeyGVBUDDOWWZTTPG-DHDCSXOGSA-N
XLogP1.86
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.86
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide?
The IUPAC name of 4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide (CID 123213679) is 4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide is NC(=O)c1ccc(/C(N=O)=N/CC(F)(F)F)cc1.
What is the InChIKey of 4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide?
The InChIKey is GVBUDDOWWZTTPG-DHDCSXOGSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c11-10(12,13)5-15-9(16-18)7-3-1-6(2-4-7)8(14)17/h1-4H,5H2,(H2,14,17)/b15-9-.
What are the key properties of 4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide?
4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide has a molecular weight of 259.19 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-oxo-N'-(2,2,2-trifluoroethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 123213679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).