2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C16H23F3IN3O2 — CID 111823010

IUPAC2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCOC1(C)CC(/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)C1(C)C.I
InChIInChI=1S/C16H22F3N3O2.HI/c1-14(2)12(9-15(14,3)23-4)22-13(20)21-10-5-7-11(8-6-10)24-16(17,18)19;/h5-8,12H,9H2,1-4H3,(H3,20,21,22);1H
InChIKeyMVVGDUYNNRRBMD-UHFFFAOYSA-N
MW473.28 g/mol
LogP4.13
Rot. Bonds4

About 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111823010) has the molecular formula C16H23F3IN3O2 and a molecular weight of 473.28 g/mol. Its IUPAC name is 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111823010
Molecular FormulaC16H23F3IN3O2
Molecular Weight473.28 g/mol
Exact Mass473.08
IUPAC Name2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCOC1(C)CC(/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)C1(C)C.I
InChIInChI=1S/C16H22F3N3O2.HI/c1-14(2)12(9-15(14,3)23-4)22-13(20)21-10-5-7-11(8-6-10)24-16(17,18)19;/h5-8,12H,9H2,1-4H3,(H3,20,21,22);1H
InChIKeyMVVGDUYNNRRBMD-UHFFFAOYSA-N
XLogP4.13
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514302
2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514472
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120666068
1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125973
(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine
CID 118045517
1-(4-methoxyphenyl)-2-(2,2,3,3-tetramethylcyclopropyl)guanidine
CID 119145514
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
2-(2,2-dimethylcyclopropyl)-1-(4-ethylphenyl)guanidine
CID 119120242
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111823010) is 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is COC1(C)CC(/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)C1(C)C.I.
What is the InChIKey of 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is MVVGDUYNNRRBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2.HI/c1-14(2)12(9-15(14,3)23-4)22-13(20)21-10-5-7-11(8-6-10)24-16(17,18)19;/h5-8,12H,9H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 473.28 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111823010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).