2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

C15H21F3IN3O — CID 111805667

IUPAC2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3N3O.HI/c16-15(17,18)12-6-1-2-7-13(12)22-9-8-20-14(19)21-10-11-4-3-5-11;/h1-2,6-7,11H,3-5,8-10H2,(H3,19,20,21);1H
InChIKeyVZLBRMGHRZAQRF-UHFFFAOYSA-N
MW443.25 g/mol
LogP3.41
Rot. Bonds6

About 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (PubChem CID 111805667) has the molecular formula C15H21F3IN3O and a molecular weight of 443.25 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
PubChem CID111805667
Molecular FormulaC15H21F3IN3O
Molecular Weight443.25 g/mol
Exact Mass443.07
IUPAC Name2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3N3O.HI/c16-15(17,18)12-6-1-2-7-13(12)22-9-8-20-14(19)21-10-11-4-3-5-11;/h1-2,6-7,11H,3-5,8-10H2,(H3,19,20,21);1H
InChIKeyVZLBRMGHRZAQRF-UHFFFAOYSA-N
XLogP3.41
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(cyclobutylmethyl)-1-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802945
2-(cyclobutylmethyl)-1-[3-(2-phenylethoxy)propyl]guanidine
CID 111074333
2-(cyclobutylmethyl)-1-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031290
1-[2-(2-tert-butylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111807659
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111042727
1-amino-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]cyclohexane-1-carboxamide
CID 119320389
1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111065129
2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819324
1-(2-butoxyethyl)-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111075034
2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111107570
2-(cyclobutylmethyl)-1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111100224
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111780519

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (CID 111805667) is 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is I.N/C(=N\CC1CCC1)NCCOc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The InChIKey is VZLBRMGHRZAQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O.HI/c16-15(17,18)12-6-1-2-7-13(12)22-9-8-20-14(19)21-10-11-4-3-5-11;/h1-2,6-7,11H,3-5,8-10H2,(H3,19,20,21);1H.
What are the key properties of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide has a molecular weight of 443.25 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111805667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).