2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide

C13H16F3N3O — CID 43331350

IUPAC2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1N1CCOC(C)C1
InChIInChI=1S/C13H16F3N3O/c1-8-7-19(4-5-20-8)11-3-2-9(13(14,15)16)6-10(11)12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H3,17,18)
InChIKeySTGAEJPPVAQUMG-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.21
Rot. Bonds2

About 2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide

2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43331350) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43331350
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1N1CCOC(C)C1
InChIInChI=1S/C13H16F3N3O/c1-8-7-19(4-5-20-8)11-3-2-9(13(14,15)16)6-10(11)12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H3,17,18)
InChIKeySTGAEJPPVAQUMG-UHFFFAOYSA-N
XLogP2.21
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide (CID 43331350) is 2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C(F)(F)F)ccc1N1CCOC(C)C1.
What is the InChIKey of 2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is STGAEJPPVAQUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-8-7-19(4-5-20-8)11-3-2-9(13(14,15)16)6-10(11)12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H3,17,18).
What are the key properties of 2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide?
2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 287.29 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylmorpholin-4-yl)-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43331350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).