2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H27F3IN3 — CID 111778384

IUPAC2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(F)(F)F)NC(C)CCCC(C)C.I
InChIInChI=1S/C13H26F3N3.HI/c1-10(2)6-5-7-11(3)19-12(17-4)18-9-8-13(14,15)16;/h10-11H,5-9H2,1-4H3,(H2,17,18,19);1H
InChIKeyMDEHHJKVRWXRLT-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.94
Rot. Bonds7

About 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111778384) has the molecular formula C13H27F3IN3 and a molecular weight of 409.28 g/mol. Its IUPAC name is 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111778384
Molecular FormulaC13H27F3IN3
Molecular Weight409.28 g/mol
Exact Mass409.12
IUPAC Name2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(F)(F)F)NC(C)CCCC(C)C.I
InChIInChI=1S/C13H26F3N3.HI/c1-10(2)6-5-7-11(3)19-12(17-4)18-9-8-13(14,15)16;/h10-11H,5-9H2,1-4H3,(H2,17,18,19);1H
InChIKeyMDEHHJKVRWXRLT-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

1,2-Dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 86778670
1,2-Dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 86778671
1,2-dimethyl-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 99814828
1,2-dimethyl-3-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 99814830
1-[2-Cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471106
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
1-(Cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471695
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
1-[2-(Dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111778384) is 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCC(F)(F)F)NC(C)CCCC(C)C.I.
What is the InChIKey of 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is MDEHHJKVRWXRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3.HI/c1-10(2)6-5-7-11(3)19-12(17-4)18-9-8-13(14,15)16;/h10-11H,5-9H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-(6-methylheptan-2-yl)-3-(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 2-methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111778384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).