1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C16H23F3IN3O — CID 111139862

IUPAC1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CCCO1.I
InChIInChI=1S/C16H22F3N3O.HI/c1-2-20-15(22-11-14-7-4-8-23-14)21-10-12-5-3-6-13(9-12)16(17,18)19;/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H2,20,21,22);1H
InChIKeyRWQFIFWDRMTYJN-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.56
Rot. Bonds5

About 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111139862) has the molecular formula C16H23F3IN3O and a molecular weight of 457.28 g/mol. Its IUPAC name is 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111139862
Molecular FormulaC16H23F3IN3O
Molecular Weight457.28 g/mol
Exact Mass457.08
IUPAC Name1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CCCO1.I
InChIInChI=1S/C16H22F3N3O.HI/c1-2-20-15(22-11-14-7-4-8-23-14)21-10-12-5-3-6-13(9-12)16(17,18)19;/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H2,20,21,22);1H
InChIKeyRWQFIFWDRMTYJN-UHFFFAOYSA-N
XLogP3.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.56
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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111783681
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111541652
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111139858
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110020892
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137795
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137262
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136430
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420688
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111190569

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111139862) is 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CCCO1.I.
What is the InChIKey of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RWQFIFWDRMTYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.HI/c1-2-20-15(22-11-14-7-4-8-23-14)21-10-12-5-3-6-13(9-12)16(17,18)19;/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 457.28 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111139862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).