N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide

C17H16F3N3O — CID 10914632

IUPACN-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide
SMILESCC(=O)/C(=N\c1cccc(C(F)(F)F)c1)NNc1ccccc1C
InChIInChI=1S/C17H16F3N3O/c1-11-6-3-4-9-15(11)22-23-16(12(2)24)21-14-8-5-7-13(10-14)17(18,19)20/h3-10,22H,1-2H3,(H,21,23)
InChIKeyYQJWFOGRWBSSFE-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.25
Rot. Bonds4

About N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide

N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide (PubChem CID 10914632) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide.

Molecular Properties

Compound NameN-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide
PubChem CID10914632
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC NameN-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide
SMILESCC(=O)/C(=N\c1cccc(C(F)(F)F)c1)NNc1ccccc1C
InChIInChI=1S/C17H16F3N3O/c1-11-6-3-4-9-15(11)22-23-16(12(2)24)21-14-8-5-7-13(10-14)17(18,19)20/h3-10,22H,1-2H3,(H,21,23)
InChIKeyYQJWFOGRWBSSFE-UHFFFAOYSA-N
XLogP4.25
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide?
The IUPAC name of N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide (CID 10914632) is N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide.
What is the SMILES notation for N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide?
The canonical SMILES for N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide is CC(=O)/C(=N\c1cccc(C(F)(F)F)c1)NNc1ccccc1C.
What is the InChIKey of N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide?
The InChIKey is YQJWFOGRWBSSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-11-6-3-4-9-15(11)22-23-16(12(2)24)21-14-8-5-7-13(10-14)17(18,19)20/h3-10,22H,1-2H3,(H,21,23).
What are the key properties of N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide?
N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide has a molecular weight of 335.33 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylanilino)-2-oxo-N'-[3-(trifluoromethyl)phenyl]propanimidamide is sourced from PubChem (CID 10914632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).