N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide

C15H20F3N3O3 — CID 111082529

IUPACN'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide
SMILESN/C(=N\CC(O)COc1cccc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C15H20F3N3O3/c16-15(17,18)11-2-1-3-13(8-11)24-10-12(22)9-20-14(19)21-4-6-23-7-5-21/h1-3,8,12,22H,4-7,9-10H2,(H2,19,20)
InChIKeySHCMSXPEUFRNPU-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.09
Rot. Bonds5

About N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide

N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide (PubChem CID 111082529) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide
PubChem CID111082529
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC NameN'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide
SMILESN/C(=N\CC(O)COc1cccc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C15H20F3N3O3/c16-15(17,18)11-2-1-3-13(8-11)24-10-12(22)9-20-14(19)21-4-6-23-7-5-21/h1-3,8,12,22H,4-7,9-10H2,(H2,19,20)
InChIKeySHCMSXPEUFRNPU-UHFFFAOYSA-N
XLogP1.09
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111082576
N'-[2-hydroxy-3-(4-iodophenoxy)propyl]morpholine-4-carboximidamide
CID 111097323
2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
CID 111082519
1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082553
N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111080854
N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpiperidine-1-carboximidamide
CID 111082489
N'-[2-(3-fluorophenoxy)propyl]morpholine-4-carboximidamide
CID 111820472
1-[4-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanone
CID 110906728
1-(3,5-dimethylmorpholin-4-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 111448372
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 110987944
4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241710
N'-[(3-phenylmethoxyphenyl)methyl]morpholine-4-carboximidamide
CID 111047716

Frequently Asked Questions

What is the IUPAC name of N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide (CID 111082529) is N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide is N/C(=N\CC(O)COc1cccc(C(F)(F)F)c1)N1CCOCC1.
What is the InChIKey of N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide?
The InChIKey is SHCMSXPEUFRNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c16-15(17,18)11-2-1-3-13(8-11)24-10-12(22)9-20-14(19)21-4-6-23-7-5-21/h1-3,8,12,22H,4-7,9-10H2,(H2,19,20).
What are the key properties of N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide?
N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide has a molecular weight of 347.34 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide is sourced from PubChem (CID 111082529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).