1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride

C13H20Cl2F3N5 — CID 21492952

IUPAC1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
SMILESCC(C)/N=C(\N)N/C(N)=N/Cc1ccc(C(F)(F)F)cc1.Cl.Cl
InChIInChI=1S/C13H18F3N5.2ClH/c1-8(2)20-12(18)21-11(17)19-7-9-3-5-10(6-4-9)13(14,15)16;;/h3-6,8H,7H2,1-2H3,(H5,17,18,19,20,21);2*1H
InChIKeyZSNMZDXVTUDWNY-UHFFFAOYSA-N
MW374.24 g/mol
LogP2.68
Rot. Bonds3

About 1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride

1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride (PubChem CID 21492952) has the molecular formula C13H20Cl2F3N5 and a molecular weight of 374.24 g/mol. Its IUPAC name is 1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
PubChem CID21492952
Molecular FormulaC13H20Cl2F3N5
Molecular Weight374.24 g/mol
Exact Mass373.10
IUPAC Name1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
SMILESCC(C)/N=C(\N)N/C(N)=N/Cc1ccc(C(F)(F)F)cc1.Cl.Cl
InChIInChI=1S/C13H18F3N5.2ClH/c1-8(2)20-12(18)21-11(17)19-7-9-3-5-10(6-4-9)13(14,15)16;;/h3-6,8H,7H2,1-2H3,(H5,17,18,19,20,21);2*1H
InChIKeyZSNMZDXVTUDWNY-UHFFFAOYSA-N
XLogP2.68
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.68
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 1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
The IUPAC name of 1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride (CID 21492952) is 1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride.
What is the SMILES notation for 1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
The canonical SMILES for 1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride is CC(C)/N=C(\N)N/C(N)=N/Cc1ccc(C(F)(F)F)cc1.Cl.Cl.
What is the InChIKey of 1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
The InChIKey is ZSNMZDXVTUDWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5.2ClH/c1-8(2)20-12(18)21-11(17)19-7-9-3-5-10(6-4-9)13(14,15)16;;/h3-6,8H,7H2,1-2H3,(H5,17,18,19,20,21);2*1H.
What are the key properties of 1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride has a molecular weight of 374.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-propan-2-ylcarbamimidoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride is sourced from PubChem (CID 21492952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).