1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C14H21F3IN3O2 — CID 111235310

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NC(C)COC.I
InChIInChI=1S/C14H20F3N3O2.HI/c1-10(9-21-3)20-13(18-2)19-8-11-6-4-5-7-12(11)22-14(15,16)17;/h4-7,10H,8-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyIZXXQYGLHXIPOB-UHFFFAOYSA-N
MW447.24 g/mol
LogP2.90
Rot. Bonds6

About 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111235310) has the molecular formula C14H21F3IN3O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111235310
Molecular FormulaC14H21F3IN3O2
Molecular Weight447.24 g/mol
Exact Mass447.06
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NC(C)COC.I
InChIInChI=1S/C14H20F3N3O2.HI/c1-10(9-21-3)20-13(18-2)19-8-11-6-4-5-7-12(11)22-14(15,16)17;/h4-7,10H,8-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyIZXXQYGLHXIPOB-UHFFFAOYSA-N
XLogP2.90
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 52.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235112
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111773935
1-butan-2-yl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111492049
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236865
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111605598
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847476
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
1-[2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237884
2-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111848294

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111235310) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1OC(F)(F)F)NC(C)COC.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IZXXQYGLHXIPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2.HI/c1-10(9-21-3)20-13(18-2)19-8-11-6-4-5-7-12(11)22-14(15,16)17;/h4-7,10H,8-9H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 447.24 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111235310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).