N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide

C15H16F3N3O — CID 111823141

IUPACN'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide
SMILESN/C(=N\CC#Cc1ccc(C(F)(F)F)cc1)N1CCOCC1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)13-5-3-12(4-6-13)2-1-7-20-14(19)21-8-10-22-11-9-21/h3-6H,7-11H2,(H2,19,20)
InChIKeyDOJXHBUBPMCIRK-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.70
Rot. Bonds1

About N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide

N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide (PubChem CID 111823141) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide
PubChem CID111823141
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC NameN'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide
SMILESN/C(=N\CC#Cc1ccc(C(F)(F)F)cc1)N1CCOCC1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)13-5-3-12(4-6-13)2-1-7-20-14(19)21-8-10-22-11-9-21/h3-6H,7-11H2,(H2,19,20)
InChIKeyDOJXHBUBPMCIRK-UHFFFAOYSA-N
XLogP1.70
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide
CID 111465931
tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111800383
N'-[(4-tert-butylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111045453
[4-(trifluoromethyl)phenyl]methyl morpholine-4-carbodithioate
CID 72723348
N'-[2-(4-bromophenyl)-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
CID 111070095
N'-[2-(4-ethylphenyl)-2-methylpropyl]morpholine-4-carboximidamide
CID 111859849
1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111823168
N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111080854
N'-[2-(4-chlorophenyl)-2-ethylbutyl]morpholine-4-carboximidamide;hydroiodide
CID 111097140
N'-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]morpholine-4-carboximidamide
CID 111082529
N'-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]morpholine-4-carboximidamide
CID 122096289
N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]morpholine-4-carboximidamide
CID 75493971

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide (CID 111823141) is N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide is N/C(=N\CC#Cc1ccc(C(F)(F)F)cc1)N1CCOCC1.
What is the InChIKey of N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide?
The InChIKey is DOJXHBUBPMCIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)13-5-3-12(4-6-13)2-1-7-20-14(19)21-8-10-22-11-9-21/h3-6H,7-11H2,(H2,19,20).
What are the key properties of N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide?
N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide has a molecular weight of 311.31 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]morpholine-4-carboximidamide is sourced from PubChem (CID 111823141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).