1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide

C15H20F4IN3 — CID 111889314

IUPAC1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NC1CC1C.I
InChIInChI=1S/C15H19F4N3.HI/c1-3-20-14(22-13-6-9(13)2)21-8-10-4-5-11(16)7-12(10)15(17,18)19;/h4-5,7,9,13H,3,6,8H2,1-2H3,(H2,20,21,22);1H
InChIKeyIKPAEULRCYGSRN-UHFFFAOYSA-N
MW445.24 g/mol
LogP3.93
Rot. Bonds4

About 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111889314) has the molecular formula C15H20F4IN3 and a molecular weight of 445.24 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111889314
Molecular FormulaC15H20F4IN3
Molecular Weight445.24 g/mol
Exact Mass445.06
IUPAC Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NC1CC1C.I
InChIInChI=1S/C15H19F4N3.HI/c1-3-20-14(22-13-6-9(13)2)21-8-10-4-5-11(16)7-12(10)15(17,18)19;/h4-5,7,9,13H,3,6,8H2,1-2H3,(H2,20,21,22);1H
InChIKeyIKPAEULRCYGSRN-UHFFFAOYSA-N
XLogP3.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.24
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962176
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019956
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111233190
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109441380
1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110946204
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111890110
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111889878
3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111889596
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976752
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111889734

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111889314) is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NC1CC1C.I.
What is the InChIKey of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is IKPAEULRCYGSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N3.HI/c1-3-20-14(22-13-6-9(13)2)21-8-10-4-5-11(16)7-12(10)15(17,18)19;/h4-5,7,9,13H,3,6,8H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide?
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 445.24 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111889314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).