1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide

C15H27F3IN3O — CID 119134073

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCC2CCCCC2C1.I
InChIInChI=1S/C15H26F3N3O.HI/c1-19-14(20-9-13(22)15(16,17)18)21-12-7-6-10-4-2-3-5-11(10)8-12;/h10-13,22H,2-9H2,1H3,(H2,19,20,21);1H
InChIKeyNHQFTVGQMVBAHR-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.05
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (PubChem CID 119134073) has the molecular formula C15H27F3IN3O and a molecular weight of 449.30 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
PubChem CID119134073
Molecular FormulaC15H27F3IN3O
Molecular Weight449.30 g/mol
Exact Mass449.12
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCC2CCCCC2C1.I
InChIInChI=1S/C15H26F3N3O.HI/c1-19-14(20-9-13(22)15(16,17)18)21-12-7-6-10-4-2-3-5-11(10)8-12;/h10-13,22H,2-9H2,1H3,(H2,19,20,21);1H
InChIKeyNHQFTVGQMVBAHR-UHFFFAOYSA-N
XLogP3.05
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154002
N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 119154106
1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 119154958
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-cyclobutyl-2-methylguanidine
CID 119154322
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 119134110
1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 119154959
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154457
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 119146366
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119154458
2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119153970
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119134151
1-cyclohexyl-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 110958106

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (CID 119134073) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is C/N=C(\NCC(O)C(F)(F)F)NC1CCC2CCCCC2C1.I.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The InChIKey is NHQFTVGQMVBAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O.HI/c1-19-14(20-9-13(22)15(16,17)18)21-12-7-6-10-4-2-3-5-11(10)8-12;/h10-13,22H,2-9H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide has a molecular weight of 449.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 119134073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).