1-tert-butyl-2-(2,2-difluoroethyl)guanidine

C7H15F2N3 — CID 79727037

IUPAC1-tert-butyl-2-(2,2-difluoroethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CC(F)F
InChIInChI=1S/C7H15F2N3/c1-7(2,3)12-6(10)11-4-5(8)9/h5H,4H2,1-3H3,(H3,10,11,12)
InChIKeyXLESLYOUIHZJIO-UHFFFAOYSA-N
MW179.21 g/mol
LogP0.95
Rot. Bonds2

About 1-tert-butyl-2-(2,2-difluoroethyl)guanidine

1-tert-butyl-2-(2,2-difluoroethyl)guanidine (PubChem CID 79727037) has the molecular formula C7H15F2N3 and a molecular weight of 179.21 g/mol. Its IUPAC name is 1-tert-butyl-2-(2,2-difluoroethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2,2-difluoroethyl)guanidine
PubChem CID79727037
Molecular FormulaC7H15F2N3
Molecular Weight179.21 g/mol
Exact Mass179.12
IUPAC Name1-tert-butyl-2-(2,2-difluoroethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CC(F)F
InChIInChI=1S/C7H15F2N3/c1-7(2,3)12-6(10)11-4-5(8)9/h5H,4H2,1-3H3,(H3,10,11,12)
InChIKeyXLESLYOUIHZJIO-UHFFFAOYSA-N
XLogP0.95
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2,2-difluoroethyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(2,2-difluoroethyl)guanidine (CID 79727037) is 1-tert-butyl-2-(2,2-difluoroethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(2,2-difluoroethyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(2,2-difluoroethyl)guanidine is CC(C)(C)N/C(N)=N/CC(F)F.
What is the InChIKey of 1-tert-butyl-2-(2,2-difluoroethyl)guanidine?
The InChIKey is XLESLYOUIHZJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2N3/c1-7(2,3)12-6(10)11-4-5(8)9/h5H,4H2,1-3H3,(H3,10,11,12).
What are the key properties of 1-tert-butyl-2-(2,2-difluoroethyl)guanidine?
1-tert-butyl-2-(2,2-difluoroethyl)guanidine has a molecular weight of 179.21 g/mol, XLogP of 0.95, 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-(2,2-difluoroethyl)guanidine is sourced from PubChem (CID 79727037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).