N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide

C18H16F3N3O2 — CID 3117763

IUPACN-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NN=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)15-9-5-4-8-14(15)12-23-24-17(26)16(25)22-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,25)(H,24,26)
InChIKeyNHXSQHWJFPZTJU-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.51
Rot. Bonds5

About N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide

N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide (PubChem CID 3117763) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
PubChem CID3117763
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC NameN-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NN=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)15-9-5-4-8-14(15)12-23-24-17(26)16(25)22-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,25)(H,24,26)
InChIKeyNHXSQHWJFPZTJU-UHFFFAOYSA-N
XLogP2.51
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide?
The IUPAC name of N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide (CID 3117763) is N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide is O=C(NCCc1ccccc1)C(=O)NN=Cc1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide?
The InChIKey is NHXSQHWJFPZTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c19-18(20,21)15-9-5-4-8-14(15)12-23-24-17(26)16(25)22-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,25)(H,24,26).
What are the key properties of N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide?
N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide has a molecular weight of 363.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide is sourced from PubChem (CID 3117763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).