1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine

C10H14F3N7 — CID 57180390

IUPAC1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCNCc1[nH]cnc1C(F)(F)F
InChIInChI=1S/C10H14F3N7/c1-15-9(18-5-14)17-3-2-16-4-7-8(10(11,12)13)20-6-19-7/h6,16H,2-4H2,1H3,(H,19,20)(H2,15,17,18)
InChIKeyLJNCFTJEMYOLCR-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.16
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine

1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine (PubChem CID 57180390) has the molecular formula C10H14F3N7 and a molecular weight of 289.27 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine
PubChem CID57180390
Molecular FormulaC10H14F3N7
Molecular Weight289.27 g/mol
Exact Mass289.13
IUPAC Name1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCNCc1[nH]cnc1C(F)(F)F
InChIInChI=1S/C10H14F3N7/c1-15-9(18-5-14)17-3-2-16-4-7-8(10(11,12)13)20-6-19-7/h6,16H,2-4H2,1H3,(H,19,20)(H2,15,17,18)
InChIKeyLJNCFTJEMYOLCR-UHFFFAOYSA-N
XLogP0.16
TPSA100.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine (CID 57180390) is 1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine is C/N=C(\NC#N)NCCNCc1[nH]cnc1C(F)(F)F.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine?
The InChIKey is LJNCFTJEMYOLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N7/c1-15-9(18-5-14)17-3-2-16-4-7-8(10(11,12)13)20-6-19-7/h6,16H,2-4H2,1H3,(H,19,20)(H2,15,17,18).
What are the key properties of 1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine has a molecular weight of 289.27 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]guanidine is sourced from PubChem (CID 57180390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).