2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C14H20F3IN4O — CID 111065345

IUPAC2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCN1CCC(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)C1.I
InChIInChI=1S/C14H19F3N4O.HI/c1-21-7-6-10(9-21)8-19-13(18)20-11-2-4-12(5-3-11)22-14(15,16)17;/h2-5,10H,6-9H2,1H3,(H3,18,19,20);1H
InChIKeyLVHMUMDNSJGYTI-UHFFFAOYSA-N
MW444.24 g/mol
LogP2.88
Rot. Bonds4

About 2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111065345) has the molecular formula C14H20F3IN4O and a molecular weight of 444.24 g/mol. Its IUPAC name is 2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111065345
Molecular FormulaC14H20F3IN4O
Molecular Weight444.24 g/mol
Exact Mass444.06
IUPAC Name2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCN1CCC(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)C1.I
InChIInChI=1S/C14H19F3N4O.HI/c1-21-7-6-10(9-21)8-19-13(18)20-11-2-4-12(5-3-11)22-14(15,16)17;/h2-5,10H,6-9H2,1H3,(H3,18,19,20);1H
InChIKeyLVHMUMDNSJGYTI-UHFFFAOYSA-N
XLogP2.88
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 52.88
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

2-[(1-propylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111081784
2-[(4-methylmorpholin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111091294
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065327
2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111803487
2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120727879
1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599011
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111042380
2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111060264
2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111032584
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111065345) is 2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CN1CCC(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)C1.I.
What is the InChIKey of 2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is LVHMUMDNSJGYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O.HI/c1-21-7-6-10(9-21)8-19-13(18)20-11-2-4-12(5-3-11)22-14(15,16)17;/h2-5,10H,6-9H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 444.24 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111065345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).