1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide

C18H27F3IN3O — CID 111080864

IUPAC1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC1(c2cccc(C(F)(F)F)c2)CCOCC1.I
InChIInChI=1S/C18H26F3N3O.HI/c1-16(2,3)24-15(22)23-12-17(7-9-25-10-8-17)13-5-4-6-14(11-13)18(19,20)21;/h4-6,11H,7-10,12H2,1-3H3,(H3,22,23,24);1H
InChIKeyCAJPOSLDHATUIH-UHFFFAOYSA-N
MW485.33 g/mol
LogP4.07
Rot. Bonds3

About 1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide

1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111080864) has the molecular formula C18H27F3IN3O and a molecular weight of 485.33 g/mol. Its IUPAC name is 1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111080864
Molecular FormulaC18H27F3IN3O
Molecular Weight485.33 g/mol
Exact Mass485.12
IUPAC Name1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC1(c2cccc(C(F)(F)F)c2)CCOCC1.I
InChIInChI=1S/C18H26F3N3O.HI/c1-16(2,3)24-15(22)23-12-17(7-9-25-10-8-17)13-5-4-6-14(11-13)18(19,20)21;/h4-6,11H,7-10,12H2,1-3H3,(H3,22,23,24);1H
InChIKeyCAJPOSLDHATUIH-UHFFFAOYSA-N
XLogP4.07
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.07
H-Bond Donors ≤ 52
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-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
1-(4-propan-2-yloxyphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080899
N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111080854
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110926667
1-ethyl-3-propyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111227250
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027
1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 119148354
N-tert-butyl-2-[[N'-methyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385087
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide
CID 111083320
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 109382895
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111820806

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide (CID 111080864) is 1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CC1(c2cccc(C(F)(F)F)c2)CCOCC1.I.
What is the InChIKey of 1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is CAJPOSLDHATUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O.HI/c1-16(2,3)24-15(22)23-12-17(7-9-25-10-8-17)13-5-4-6-14(11-13)18(19,20)21;/h4-6,11H,7-10,12H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 485.33 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111080864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).