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

C8H17F2N3 — CID 115629715

IUPAC2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine
SMILESCN(CC(F)F)/C(N)=N/C(C)(C)C
InChIInChI=1S/C8H17F2N3/c1-8(2,3)12-7(11)13(4)5-6(9)10/h6H,5H2,1-4H3,(H2,11,12)
InChIKeyLLUCAHUXANNMGX-UHFFFAOYSA-N
MW193.24 g/mol
LogP1.30
Rot. Bonds2

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

2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine (PubChem CID 115629715) has the molecular formula C8H17F2N3 and a molecular weight of 193.24 g/mol. Its IUPAC name is 2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine
PubChem CID115629715
Molecular FormulaC8H17F2N3
Molecular Weight193.24 g/mol
Exact Mass193.14
IUPAC Name2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine
SMILESCN(CC(F)F)/C(N)=N/C(C)(C)C
InChIInChI=1S/C8H17F2N3/c1-8(2,3)12-7(11)13(4)5-6(9)10/h6H,5H2,1-4H3,(H2,11,12)
InChIKeyLLUCAHUXANNMGX-UHFFFAOYSA-N
XLogP1.30
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine?
The IUPAC name of 2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine (CID 115629715) is 2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine.
What is the SMILES notation for 2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine?
The canonical SMILES for 2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine is CN(CC(F)F)/C(N)=N/C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine?
The InChIKey is LLUCAHUXANNMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2N3/c1-8(2,3)12-7(11)13(4)5-6(9)10/h6H,5H2,1-4H3,(H2,11,12).
What are the key properties of 2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine?
2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine has a molecular weight of 193.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2,2-difluoroethyl)-1-methylguanidine is sourced from PubChem (CID 115629715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).