1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C13H24F3N3O — CID 110957310

IUPAC1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C13H24F3N3O/c1-17-12(19-11-6-3-2-4-7-11)18-8-5-9-20-10-13(14,15)16/h11H,2-10H2,1H3,(H2,17,18,19)
InChIKeyQBHVENCPNYRCIF-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.45
Rot. Bonds6

About 1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110957310) has the molecular formula C13H24F3N3O and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110957310
Molecular FormulaC13H24F3N3O
Molecular Weight295.35 g/mol
Exact Mass295.19
IUPAC Name1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NC1CCCCC1
InChIInChI=1S/C13H24F3N3O/c1-17-12(19-11-6-3-2-4-7-11)18-8-5-9-20-10-13(14,15)16/h11H,2-10H2,1H3,(H2,17,18,19)
InChIKeyQBHVENCPNYRCIF-UHFFFAOYSA-N
XLogP2.45
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110957310) is 1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is QBHVENCPNYRCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O/c1-17-12(19-11-6-3-2-4-7-11)18-8-5-9-20-10-13(14,15)16/h11H,2-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 295.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110957310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).