1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C14H26F3N3O2 — CID 111189968

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC1CCC(O)CC1
InChIInChI=1S/C14H26F3N3O2/c1-2-18-13(20-11-4-6-12(21)7-5-11)19-8-3-9-22-10-14(15,16)17/h11-12,21H,2-10H2,1H3,(H2,18,19,20)
InChIKeyUXVFGFOVYSRKKZ-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.81
Rot. Bonds7

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111189968) has the molecular formula C14H26F3N3O2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111189968
Molecular FormulaC14H26F3N3O2
Molecular Weight325.38 g/mol
Exact Mass325.20
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC1CCC(O)CC1
InChIInChI=1S/C14H26F3N3O2/c1-2-18-13(20-11-4-6-12(21)7-5-11)19-8-3-9-22-10-14(15,16)17/h11-12,21H,2-10H2,1H3,(H2,18,19,20)
InChIKeyUXVFGFOVYSRKKZ-UHFFFAOYSA-N
XLogP1.81
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111189968) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCOCC(F)(F)F)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is UXVFGFOVYSRKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O2/c1-2-18-13(20-11-4-6-12(21)7-5-11)19-8-3-9-22-10-14(15,16)17/h11-12,21H,2-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 325.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111189968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).