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

C7H15ClF3N5 — CID 176536260

IUPAC3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N\CC)N(C)C(F)(F)CF
InChIInChI=1S/C7H14F3N5.ClH/c1-3-13-6(14-5(11)12)15(2)7(9,10)4-8;/h3-4H2,1-2H3,(H4,11,12,13,14);1H
InChIKeyFSLXTJQXKRMYNN-UHFFFAOYSA-N
MW261.68 g/mol
LogP0.76
Rot. Bonds3

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

3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride (PubChem CID 176536260) 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-(1,1,2-trifluoroethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride
PubChem CID176536260
Molecular FormulaC7H15ClF3N5
Molecular Weight261.68 g/mol
Exact Mass261.10
IUPAC Name3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N\CC)N(C)C(F)(F)CF
InChIInChI=1S/C7H14F3N5.ClH/c1-3-13-6(14-5(11)12)15(2)7(9,10)4-8;/h3-4H2,1-2H3,(H4,11,12,13,14);1H
InChIKeyFSLXTJQXKRMYNN-UHFFFAOYSA-N
XLogP0.76
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-N,6-N-dimethyl-4-(trifluoromethyl)-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 21027246
3-(Diaminomethylidene)-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 88835805
1-(Diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 88836714
4-N-ethyl-4-N-methyl-2-(trifluoromethyl)-1,2-dihydro-1,3,5-triazine-4,6-diamine
CID 176522716
4-N,4-N-dimethyl-2-(trifluoromethyl)-1,2-dihydro-1,3,5-triazine-4,6-diamine
CID 176535395
3-Carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 176536261
1-Carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride
CID 176536275
1-Carbamimidoyl-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 176536276
3-(Diaminomethylidene)-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 53639278
1,2-Dimethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62358406
2-Ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62363210
6-N-ethyl-6-N-methyl-4-(trifluoromethyl)-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 71179585

Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
The IUPAC name of 3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride (CID 176536260) is 3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride.
What is the SMILES notation for 3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
The canonical SMILES for 3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride is Cl.[H]/N=C(\N)N/C(=N\CC)N(C)C(F)(F)CF.
What is the InChIKey of 3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
The InChIKey is FSLXTJQXKRMYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N5.ClH/c1-3-13-6(14-5(11)12)15(2)7(9,10)4-8;/h3-4H2,1-2H3,(H4,11,12,13,14);1H.
What are the key properties of 3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
3-carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride has a molecular weight of 261.68 g/mol, XLogP of 0.76, 3 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-(1,1,2-trifluoroethyl)guanidine;hydrochloride is sourced from PubChem (CID 176536260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).