2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C15H19F3IN3O — CID 119955491

IUPAC2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CC=CCC1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C15H18F3N3O.HI/c16-15(17,18)22-13-9-5-4-8-12(13)21-14(19)20-10-11-6-2-1-3-7-11;/h1-2,4-5,8-9,11H,3,6-7,10H2,(H3,19,20,21);1H
InChIKeyOVLUYLPIDIWCCL-UHFFFAOYSA-N
MW441.24 g/mol
LogP4.29
Rot. Bonds4

About 2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 119955491) has the molecular formula C15H19F3IN3O and a molecular weight of 441.24 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID119955491
Molecular FormulaC15H19F3IN3O
Molecular Weight441.24 g/mol
Exact Mass441.05
IUPAC Name2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CC=CCC1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C15H18F3N3O.HI/c16-15(17,18)22-13-9-5-4-8-12(13)21-14(19)20-10-11-6-2-1-3-7-11;/h1-2,4-5,8-9,11H,3,6-7,10H2,(H3,19,20,21);1H
InChIKeyOVLUYLPIDIWCCL-UHFFFAOYSA-N
XLogP4.29
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 54.29
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110018448
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955508
2-[(2,5-dimethyloxolan-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 122099258
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110028833
2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110033320
2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 120514508
1-(2-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 75419855
2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110029210
2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110032796
N-(cyclopropylmethyl)-2-(trifluoromethoxy)aniline
CID 43560291
2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819324
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955496

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 119955491) is 2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\CC1CC=CCC1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is OVLUYLPIDIWCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O.HI/c16-15(17,18)22-13-9-5-4-8-12(13)21-14(19)20-10-11-6-2-1-3-7-11;/h1-2,4-5,8-9,11H,3,6-7,10H2,(H3,19,20,21);1H.
What are the key properties of 2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 441.24 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 119955491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).