1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine

C6H12F3N3 — CID 131176718

IUPAC1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine
SMILESCCN/C(=N\C)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3/c1-3-11-5(10-2)12-4-6(7,8)9/h3-4H2,1-2H3,(H2,10,11,12)
InChIKeyCCSIKMGZKOCRLD-UHFFFAOYSA-N
MW183.18 g/mol
LogP0.73
Rot. Bonds2

About 1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine

1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine (PubChem CID 131176718) has the molecular formula C6H12F3N3 and a molecular weight of 183.18 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine
PubChem CID131176718
Molecular FormulaC6H12F3N3
Molecular Weight183.18 g/mol
Exact Mass183.10
IUPAC Name1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine
SMILESCCN/C(=N\C)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3/c1-3-11-5(10-2)12-4-6(7,8)9/h3-4H2,1-2H3,(H2,10,11,12)
InChIKeyCCSIKMGZKOCRLD-UHFFFAOYSA-N
XLogP0.73
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.73
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-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine (CID 131176718) is 1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine is CCN/C(=N\C)NCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is CCSIKMGZKOCRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3/c1-3-11-5(10-2)12-4-6(7,8)9/h3-4H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine?
1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 183.18 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 131176718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).