1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C18H27F3IN3 — CID 111992588

IUPAC1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCC(c2ccccc2)CC1.I
InChIInChI=1S/C18H26F3N3.HI/c1-2-22-17(23-13-12-18(19,20)21)24-16-10-8-15(9-11-16)14-6-4-3-5-7-14;/h3-7,15-16H,2,8-13H2,1H3,(H2,22,23,24);1H
InChIKeyCOENWAXQBMYRAD-UHFFFAOYSA-N
MW469.33 g/mol
LogP4.84
Rot. Bonds5

About 1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111992588) has the molecular formula C18H27F3IN3 and a molecular weight of 469.33 g/mol. Its IUPAC name is 1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111992588
Molecular FormulaC18H27F3IN3
Molecular Weight469.33 g/mol
Exact Mass469.12
IUPAC Name1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCC(c2ccccc2)CC1.I
InChIInChI=1S/C18H26F3N3.HI/c1-2-22-17(23-13-12-18(19,20)21)24-16-10-8-15(9-11-16)14-6-4-3-5-7-14;/h3-7,15-16H,2,8-13H2,1H3,(H2,22,23,24);1H
InChIKeyCOENWAXQBMYRAD-UHFFFAOYSA-N
XLogP4.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclopropylpiperidin-4-yl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111991796
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
1-cyclopropyl-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 110989018
1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylethyl)guanidine
CID 110989049
2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 111991736
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
2-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741
2-[2-(benzylsulfamoyl)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988397
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109474139
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111998334
1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111005110
1-cyclopropyl-3-ethyl-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111549082

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111992588) is 1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NC1CCC(c2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is COENWAXQBMYRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3.HI/c1-2-22-17(23-13-12-18(19,20)21)24-16-10-8-15(9-11-16)14-6-4-3-5-7-14;/h3-7,15-16H,2,8-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 469.33 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111992588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).