1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H27F3IN3 — CID 111778446

IUPAC1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC(C)CCC(C)C.I
InChIInChI=1S/C13H26F3N3.HI/c1-5-17-12(18-9-8-13(14,15)16)19-11(4)7-6-10(2)3;/h10-11H,5-9H2,1-4H3,(H2,17,18,19);1H
InChIKeyKYVSOGRMAMHRSG-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.94
Rot. Bonds7

About 1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111778446) has the molecular formula C13H27F3IN3 and a molecular weight of 409.28 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111778446
Molecular FormulaC13H27F3IN3
Molecular Weight409.28 g/mol
Exact Mass409.12
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC(C)CCC(C)C.I
InChIInChI=1S/C13H26F3N3.HI/c1-5-17-12(18-9-8-13(14,15)16)19-11(4)7-6-10(2)3;/h10-11H,5-9H2,1-4H3,(H2,17,18,19);1H
InChIKeyKYVSOGRMAMHRSG-UHFFFAOYSA-N
XLogP3.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.94
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

2,2,2-trifluoro-N'-methyl-N-(4-methylhexan-2-yl)ethanimidamide
CID 123295140
1,2-Dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 86778670
4-Tert-butyl-6-(trifluoromethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 101338774
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109468806
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109469266
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109469511
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109470515
1-(5,5-Dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471360
1-(5,5-Dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471361
1-(Cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471694
2-(5,5-Dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471906
2-(5,5-Dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471907

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111778446) is 1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NC(C)CCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is KYVSOGRMAMHRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3.HI/c1-5-17-12(18-9-8-13(14,15)16)19-11(4)7-6-10(2)3;/h10-11H,5-9H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 409.28 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111778446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).