1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C16H28F3N3O — CID 111208823

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCC1=CCCCC1
InChIInChI=1S/C16H28F3N3O/c1-2-20-15(21-10-6-12-23-13-16(17,18)19)22-11-9-14-7-4-3-5-8-14/h7H,2-6,8-13H2,1H3,(H2,20,21,22)
InChIKeyZTBXHHSMERNWQJ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.40
Rot. Bonds9

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111208823) has the molecular formula C16H28F3N3O and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111208823
Molecular FormulaC16H28F3N3O
Molecular Weight335.41 g/mol
Exact Mass335.22
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCC1=CCCCC1
InChIInChI=1S/C16H28F3N3O/c1-2-20-15(21-10-6-12-23-13-16(17,18)19)22-11-9-14-7-4-3-5-8-14/h7H,2-6,8-13H2,1H3,(H2,20,21,22)
InChIKeyZTBXHHSMERNWQJ-UHFFFAOYSA-N
XLogP3.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.40
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111208379
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111208380
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111208822
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778450
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 111778451
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778452
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778453
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 112433670
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine
CID 112433671
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 112433688
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine
CID 112433689
2-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381998

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111208823) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCOCC(F)(F)F)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is ZTBXHHSMERNWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O/c1-2-20-15(21-10-6-12-23-13-16(17,18)19)22-11-9-14-7-4-3-5-8-14/h7H,2-6,8-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 335.41 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111208823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).