1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C13H18F3N3 — CID 62363272

IUPAC1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3/c1-12(2,3)19-11(17)18-8-9-5-4-6-10(7-9)13(14,15)16/h4-7H,8H2,1-3H3,(H3,17,18,19)
InChIKeySTDMDTVCZVVYDM-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.91
Rot. Bonds2

About 1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 62363272) has the molecular formula C13H18F3N3 and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID62363272
Molecular FormulaC13H18F3N3
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC Name1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3/c1-12(2,3)19-11(17)18-8-9-5-4-6-10(7-9)13(14,15)16/h4-7H,8H2,1-3H3,(H3,17,18,19)
InChIKeySTDMDTVCZVVYDM-UHFFFAOYSA-N
XLogP2.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.91
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'}

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Related Compounds

1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111044874
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
CID 62362866
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799
1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816320
1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111800423
1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120603215
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 62363272) is 1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is STDMDTVCZVVYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3/c1-12(2,3)19-11(17)18-8-9-5-4-6-10(7-9)13(14,15)16/h4-7H,8H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 273.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 62363272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).