2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C15H23F3IN3O — CID 111179366

IUPAC2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(F)(F)F)c1)NCC(C)C.I
InChIInChI=1S/C15H22F3N3O.HI/c1-11(2)8-20-14(19-3)21-9-12-5-4-6-13(7-12)22-10-15(16,17)18;/h4-7,11H,8-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyUYWHELYIBDNJMW-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.57
Rot. Bonds6

About 2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111179366) has the molecular formula C15H23F3IN3O and a molecular weight of 445.27 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111179366
Molecular FormulaC15H23F3IN3O
Molecular Weight445.27 g/mol
Exact Mass445.08
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(F)(F)F)c1)NCC(C)C.I
InChIInChI=1S/C15H22F3N3O.HI/c1-11(2)8-20-14(19-3)21-9-12-5-4-6-13(7-12)22-10-15(16,17)18;/h4-7,11H,8-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyUYWHELYIBDNJMW-UHFFFAOYSA-N
XLogP3.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.57
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000265
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111248656
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202771
2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111259998
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111395072
2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111129243
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111230602
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111524897
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109428556

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111179366) is 2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(OCC(F)(F)F)c1)NCC(C)C.I.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UYWHELYIBDNJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O.HI/c1-11(2)8-20-14(19-3)21-9-12-5-4-6-13(7-12)22-10-15(16,17)18;/h4-7,11H,8-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 445.27 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111179366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).