1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine

C11H16F3N5 — CID 122099170

IUPAC1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N5/c1-10(2,3)19-9(15)17-6-8-16-5-4-7(18-8)11(12,13)14/h4-5H,6H2,1-3H3,(H3,15,17,19)
InChIKeyOCRQBJVFDLFCBQ-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.70
Rot. Bonds2

About 1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine

1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine (PubChem CID 122099170) has the molecular formula C11H16F3N5 and a molecular weight of 275.28 g/mol. Its IUPAC name is 1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
PubChem CID122099170
Molecular FormulaC11H16F3N5
Molecular Weight275.28 g/mol
Exact Mass275.14
IUPAC Name1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N5/c1-10(2,3)19-9(15)17-6-8-16-5-4-7(18-8)11(12,13)14/h4-5H,6H2,1-3H3,(H3,15,17,19)
InChIKeyOCRQBJVFDLFCBQ-UHFFFAOYSA-N
XLogP1.70
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine (CID 122099170) is 1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1nccc(C(F)(F)F)n1.
What is the InChIKey of 1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The InChIKey is OCRQBJVFDLFCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5/c1-10(2,3)19-9(15)17-6-8-16-5-4-7(18-8)11(12,13)14/h4-5H,6H2,1-3H3,(H3,15,17,19).
What are the key properties of 1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine has a molecular weight of 275.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine is sourced from PubChem (CID 122099170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).