1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine

C12H17F3N4 — CID 122097137

IUPAC1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4/c1-11(2,3)19-10(16)17-7-8-5-4-6-9(18-8)12(13,14)15/h4-6H,7H2,1-3H3,(H3,16,17,19)
InChIKeyDBBTVPYMDPPFCZ-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.30
Rot. Bonds2

About 1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine

1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine (PubChem CID 122097137) has the molecular formula C12H17F3N4 and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
PubChem CID122097137
Molecular FormulaC12H17F3N4
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Name1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4/c1-11(2,3)19-10(16)17-7-8-5-4-6-9(18-8)12(13,14)15/h4-6H,7H2,1-3H3,(H3,16,17,19)
InChIKeyDBBTVPYMDPPFCZ-UHFFFAOYSA-N
XLogP2.30
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine (CID 122097137) is 1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1cccc(C(F)(F)F)n1.
What is the InChIKey of 1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine?
The InChIKey is DBBTVPYMDPPFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4/c1-11(2,3)19-10(16)17-7-8-5-4-6-9(18-8)12(13,14)15/h4-6H,7H2,1-3H3,(H3,16,17,19).
What are the key properties of 1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine?
1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine has a molecular weight of 274.29 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine is sourced from PubChem (CID 122097137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).