N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide

C18H25F3IN3O2 — CID 111080854

IUPACN'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCOCC1)N1CCOCC1
InChIInChI=1S/C18H24F3N3O2.HI/c19-18(20,21)15-3-1-2-14(12-15)17(4-8-25-9-5-17)13-23-16(22)24-6-10-26-11-7-24;/h1-3,12H,4-11,13H2,(H2,22,23);1H
InChIKeyNVBUVJOZTHSJTM-UHFFFAOYSA-N
MW499.32 g/mol
LogP3.02
Rot. Bonds3

About N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide

N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 111080854) has the molecular formula C18H25F3IN3O2 and a molecular weight of 499.32 g/mol. Its IUPAC name is N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID111080854
Molecular FormulaC18H25F3IN3O2
Molecular Weight499.32 g/mol
Exact Mass499.09
IUPAC NameN'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCOCC1)N1CCOCC1
InChIInChI=1S/C18H24F3N3O2.HI/c19-18(20,21)15-3-1-2-14(12-15)17(4-8-25-9-5-17)13-23-16(22)24-6-10-26-11-7-24;/h1-3,12H,4-11,13H2,(H2,22,23);1H
InChIKeyNVBUVJOZTHSJTM-UHFFFAOYSA-N
XLogP3.02
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
N'-[(1-phenylcyclopropyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111038801
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]morpholine-4-carboximidamide
CID 111812086
N'-[(1-phenylcyclobutyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111038642
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
1-ethyl-3-propyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111227250
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110926667
1-(4-propan-2-yloxyphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080899
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027
N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077358
4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111068031
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide
CID 111083320

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide (CID 111080854) is N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide is I.N/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCOCC1)N1CCOCC1.
What is the InChIKey of N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is NVBUVJOZTHSJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2.HI/c19-18(20,21)15-3-1-2-14(12-15)17(4-8-25-9-5-17)13-23-16(22)24-6-10-26-11-7-24;/h1-3,12H,4-11,13H2,(H2,22,23);1H.
What are the key properties of N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide?
N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 499.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111080854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).