3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide

C16H14F3N3O — CID 123703429

IUPAC3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide
SMILESNC(=O)c1cccc(/C(N)=N/Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)13-6-4-10(5-7-13)9-22-14(20)11-2-1-3-12(8-11)15(21)23/h1-8H,9H2,(H2,20,22)(H2,21,23)
InChIKeySURJRJRNKRJNPH-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.71
Rot. Bonds4

About 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide

3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide (PubChem CID 123703429) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide
PubChem CID123703429
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide
SMILESNC(=O)c1cccc(/C(N)=N/Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)13-6-4-10(5-7-13)9-22-14(20)11-2-1-3-12(8-11)15(21)23/h1-8H,9H2,(H2,20,22)(H2,21,23)
InChIKeySURJRJRNKRJNPH-UHFFFAOYSA-N
XLogP2.71
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide (CID 123703429) is 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide is NC(=O)c1cccc(/C(N)=N/Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide?
The InChIKey is SURJRJRNKRJNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c17-16(18,19)13-6-4-10(5-7-13)9-22-14(20)11-2-1-3-12(8-11)15(21)23/h1-8H,9H2,(H2,20,22)(H2,21,23).
What are the key properties of 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide?
3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide has a molecular weight of 321.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 123703429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).