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

C7H14F3N3 — CID 62362393

IUPAC1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CC(F)(F)F
InChIInChI=1S/C7H14F3N3/c1-6(2,3)13-5(11)12-4-7(8,9)10/h4H2,1-3H3,(H3,11,12,13)
InChIKeyIEIVPEYPFHLMFC-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.25
Rot. Bonds1

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

1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 62362393) has the molecular formula C7H14F3N3 and a molecular weight of 197.20 g/mol. Its IUPAC name is 1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID62362393
Molecular FormulaC7H14F3N3
Molecular Weight197.20 g/mol
Exact Mass197.11
IUPAC Name1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CC(F)(F)F
InChIInChI=1S/C7H14F3N3/c1-6(2,3)13-5(11)12-4-7(8,9)10/h4H2,1-3H3,(H3,11,12,13)
InChIKeyIEIVPEYPFHLMFC-UHFFFAOYSA-N
XLogP1.25
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.25
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-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine (CID 62362393) is 1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine is CC(C)(C)N/C(N)=N/CC(F)(F)F.
What is the InChIKey of 1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is IEIVPEYPFHLMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3/c1-6(2,3)13-5(11)12-4-7(8,9)10/h4H2,1-3H3,(H3,11,12,13).
What are the key properties of 1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine?
1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 197.20 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 62362393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).