3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride

C7H15ClF3N5 — CID 176536261

IUPAC3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N\CC)N(C)CC(F)(F)F
InChIInChI=1S/C7H14F3N5.ClH/c1-3-13-6(14-5(11)12)15(2)4-7(8,9)10;/h3-4H2,1-2H3,(H4,11,12,13,14);1H
InChIKeyBOAYPMKORCKHPS-UHFFFAOYSA-N
MW261.68 g/mol
LogP0.76
Rot. Bonds2

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

3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride (PubChem CID 176536261) has the molecular formula C7H15ClF3N5 and a molecular weight of 261.68 g/mol. Its IUPAC name is 3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
PubChem CID176536261
Molecular FormulaC7H15ClF3N5
Molecular Weight261.68 g/mol
Exact Mass261.10
IUPAC Name3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N\CC)N(C)CC(F)(F)F
InChIInChI=1S/C7H14F3N5.ClH/c1-3-13-6(14-5(11)12)15(2)4-7(8,9)10;/h3-4H2,1-2H3,(H4,11,12,13,14);1H
InChIKeyBOAYPMKORCKHPS-UHFFFAOYSA-N
XLogP0.76
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The IUPAC name of 3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride (CID 176536261) is 3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride.
What is the SMILES notation for 3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The canonical SMILES for 3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride is Cl.[H]/N=C(\N)N/C(=N\CC)N(C)CC(F)(F)F.
What is the InChIKey of 3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The InChIKey is BOAYPMKORCKHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N5.ClH/c1-3-13-6(14-5(11)12)15(2)4-7(8,9)10;/h3-4H2,1-2H3,(H4,11,12,13,14);1H.
What are the key properties of 3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride has a molecular weight of 261.68 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride is sourced from PubChem (CID 176536261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).