1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C16H22F3N3O — CID 111039023

IUPAC1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC1CCC1
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)11-23-10-14-6-4-13(5-7-14)9-22-15(20)21-8-12-2-1-3-12/h4-7,12H,1-3,8-11H2,(H3,20,21,22)
InChIKeyLGOBQOQEAPTMGL-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.97
Rot. Bonds7

About 1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111039023) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111039023
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC1CCC1
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)11-23-10-14-6-4-13(5-7-14)9-22-15(20)21-8-12-2-1-3-12/h4-7,12H,1-3,8-11H2,(H3,20,21,22)
InChIKeyLGOBQOQEAPTMGL-UHFFFAOYSA-N
XLogP2.97
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.97
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'}

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Related Compounds

1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111038999
1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047621
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816816
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
1-(4-ethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111039002
1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111089846
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039001
4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 111048600
2-[(4-bromo-3-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111086716

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111039023) is 1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is LGOBQOQEAPTMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c17-16(18,19)11-23-10-14-6-4-13(5-7-14)9-22-15(20)21-8-12-2-1-3-12/h4-7,12H,1-3,8-11H2,(H3,20,21,22).
What are the key properties of 1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 329.37 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111039023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).