1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C14H19F3IN3 — CID 111026726

IUPAC1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CCC1
InChIInChI=1S/C14H18F3N3.HI/c15-14(16,17)12-6-2-5-11(7-12)9-20-13(18)19-8-10-3-1-4-10;/h2,5-7,10H,1,3-4,8-9H2,(H3,18,19,20);1H
InChIKeyOLCCCWGDLOSFLM-UHFFFAOYSA-N
MW413.23 g/mol
LogP3.53
Rot. Bonds4

About 1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111026726) has the molecular formula C14H19F3IN3 and a molecular weight of 413.23 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111026726
Molecular FormulaC14H19F3IN3
Molecular Weight413.23 g/mol
Exact Mass413.06
IUPAC Name1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CCC1
InChIInChI=1S/C14H18F3N3.HI/c15-14(16,17)12-6-2-5-11(7-12)9-20-13(18)19-8-10-3-1-4-10;/h2,5-7,10H,1,3-4,8-9H2,(H3,18,19,20);1H
InChIKeyOLCCCWGDLOSFLM-UHFFFAOYSA-N
XLogP3.53
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 53.53
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

1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 122099445
1-(cyclobutylmethyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051695
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039023
2-[(4-bromo-3-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111086716
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-(cyclobutylmethyl)-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816383
2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111076970
1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047621
1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052075
1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120603215

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111026726) is 1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OLCCCWGDLOSFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3.HI/c15-14(16,17)12-6-2-5-11(7-12)9-20-13(18)19-8-10-3-1-4-10;/h2,5-7,10H,1,3-4,8-9H2,(H3,18,19,20);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 413.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111026726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).