1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine

C13H17F4N3 — CID 111044974

IUPAC1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H17F4N3/c1-12(2,3)20-11(18)19-7-8-4-5-9(14)6-10(8)13(15,16)17/h4-6H,7H2,1-3H3,(H3,18,19,20)
InChIKeyZACMDZUDXUTYBC-UHFFFAOYSA-N
MW291.29 g/mol
LogP3.05
Rot. Bonds2

About 1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine

1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111044974) has the molecular formula C13H17F4N3 and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111044974
Molecular FormulaC13H17F4N3
Molecular Weight291.29 g/mol
Exact Mass291.14
IUPAC Name1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H17F4N3/c1-12(2,3)20-11(18)19-7-8-4-5-9(14)6-10(8)13(15,16)17/h4-6H,7H2,1-3H3,(H3,18,19,20)
InChIKeyZACMDZUDXUTYBC-UHFFFAOYSA-N
XLogP3.05
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 53.05
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

1,1-diethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111044977
1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824637
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111044992
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111044999
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111044994
1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine
CID 111823785
2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
CID 55064147
ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044997
1-tert-butyl-2-[(5-fluoro-2-pyridinyl)methyl]guanidine;hydroiodide
CID 119164279
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
1-tert-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101349

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 111044974) is 1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is ZACMDZUDXUTYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3/c1-12(2,3)20-11(18)19-7-8-4-5-9(14)6-10(8)13(15,16)17/h4-6H,7H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 291.29 g/mol, XLogP of 3.05, 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-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111044974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).