1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide

C18H27F3IN3 — CID 111083320

IUPAC1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2cccc(C(F)(F)F)c2)CCCC1.I
InChIInChI=1S/C18H26F3N3.HI/c1-3-24(4-2)16(22)23-13-17(10-5-6-11-17)14-8-7-9-15(12-14)18(19,20)21;/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,22,23);1H
InChIKeyOSEZSYWCFNQLLN-UHFFFAOYSA-N
MW469.33 g/mol
LogP4.79
Rot. Bonds5

About 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide

1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide (PubChem CID 111083320) has the molecular formula C18H27F3IN3 and a molecular weight of 469.33 g/mol. Its IUPAC name is 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide
PubChem CID111083320
Molecular FormulaC18H27F3IN3
Molecular Weight469.33 g/mol
Exact Mass469.12
IUPAC Name1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2cccc(C(F)(F)F)c2)CCCC1.I
InChIInChI=1S/C18H26F3N3.HI/c1-3-24(4-2)16(22)23-13-17(10-5-6-11-17)14-8-7-9-15(12-14)18(19,20)21;/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,22,23);1H
InChIKeyOSEZSYWCFNQLLN-UHFFFAOYSA-N
XLogP4.79
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 54.79
H-Bond Donors ≤ 51
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-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111820806
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
CID 111077393
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111098218
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111987670
1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 119148354
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111987671
N,N-dimethyl-1-[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methanamine
CID 53318453
N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111080854
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111687448
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687281

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide (CID 111083320) is 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/CC1(c2cccc(C(F)(F)F)c2)CCCC1.I.
What is the InChIKey of 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide?
The InChIKey is OSEZSYWCFNQLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3.HI/c1-3-24(4-2)16(22)23-13-17(10-5-6-11-17)14-8-7-9-15(12-14)18(19,20)21;/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,22,23);1H.
What are the key properties of 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide has a molecular weight of 469.33 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111083320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).