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

C6H13ClF3N5 — CID 176536275

IUPAC1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N\CC)NC(F)(F)CF
InChIInChI=1S/C6H12F3N5.ClH/c1-2-12-5(13-4(10)11)14-6(8,9)3-7;/h2-3H2,1H3,(H5,10,11,12,13,14);1H
InChIKeyPDGOTWTYKWGFSN-UHFFFAOYSA-N
MW247.65 g/mol
LogP0.42
Rot. Bonds3

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

1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride (PubChem CID 176536275) has the molecular formula C6H13ClF3N5 and a molecular weight of 247.65 g/mol. Its IUPAC name is 1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride
PubChem CID176536275
Molecular FormulaC6H13ClF3N5
Molecular Weight247.65 g/mol
Exact Mass247.08
IUPAC Name1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N\CC)NC(F)(F)CF
InChIInChI=1S/C6H12F3N5.ClH/c1-2-12-5(13-4(10)11)14-6(8,9)3-7;/h2-3H2,1H3,(H5,10,11,12,13,14);1H
InChIKeyPDGOTWTYKWGFSN-UHFFFAOYSA-N
XLogP0.42
TPSA86.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 50.42
H-Bond Donors ≤ 54
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

1-(Diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 88836714
2-Butyl-1-carbamimidoyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride
CID 176536246
3-Carbamimidoyl-2-ethyl-1-methyl-1-(1,1,2-trifluoroethyl)guanidine;hydrochloride
CID 176536260
3-Carbamimidoyl-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 176536261
1-Carbamimidoyl-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 176536276
1-(Diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine
CID 54512158
1-(Diaminomethylidene)-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine
CID 88836713
1-(2,2-Difluoroethyl)-2,3-dimethylguanidine
CID 131057054
1-Ethyl-2-methyl-3-(2,2,2-trifluoroethyl)guanidine
CID 131176718

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
The IUPAC name of 1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride (CID 176536275) is 1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride.
What is the SMILES notation for 1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
The canonical SMILES for 1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride is Cl.[H]/N=C(\N)N/C(=N\CC)NC(F)(F)CF.
What is the InChIKey of 1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
The InChIKey is PDGOTWTYKWGFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N5.ClH/c1-2-12-5(13-4(10)11)14-6(8,9)3-7;/h2-3H2,1H3,(H5,10,11,12,13,14);1H.
What are the key properties of 1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride?
1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride has a molecular weight of 247.65 g/mol, XLogP of 0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-ethyl-3-(1,1,2-trifluoroethyl)guanidine;hydrochloride is sourced from PubChem (CID 176536275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).