[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate

C13H14F3N3O3 — CID 2746751

IUPAC[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate
SMILESNC(=NOC(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)10-3-1-2-9(8-10)11(17)18-22-12(20)19-4-6-21-7-5-19/h1-3,8H,4-7H2,(H2,17,18)
InChIKeyQBBJDKZHDXSZLT-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.79
Rot. Bonds2

About [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate

[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate (PubChem CID 2746751) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate.

Molecular Properties

Compound Name[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate
PubChem CID2746751
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate
SMILESNC(=NOC(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)10-3-1-2-9(8-10)11(17)18-22-12(20)19-4-6-21-7-5-19/h1-3,8H,4-7H2,(H2,17,18)
InChIKeyQBBJDKZHDXSZLT-UHFFFAOYSA-N
XLogP1.79
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate 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 [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate?
The IUPAC name of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate (CID 2746751) is [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate.
What is the SMILES notation for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate?
The canonical SMILES for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate is NC(=NOC(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate?
The InChIKey is QBBJDKZHDXSZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c14-13(15,16)10-3-1-2-9(8-10)11(17)18-22-12(20)19-4-6-21-7-5-19/h1-3,8H,4-7H2,(H2,17,18).
What are the key properties of [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate?
[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate has a molecular weight of 317.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] morpholine-4-carboxylate is sourced from PubChem (CID 2746751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).