2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C16H20F3IN4O — CID 120727890

IUPAC2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N#CC1CCC(C/N=C(\N)Nc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N4O.HI/c17-16(18,19)24-14-3-1-2-13(8-14)23-15(21)22-10-12-6-4-11(9-20)5-7-12;/h1-3,8,11-12H,4-7,10H2,(H3,21,22,23);1H
InChIKeyBDXXSTUMSXMRCJ-UHFFFAOYSA-N
MW468.26 g/mol
LogP4.26
Rot. Bonds4

About 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 120727890) has the molecular formula C16H20F3IN4O and a molecular weight of 468.26 g/mol. Its IUPAC name is 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID120727890
Molecular FormulaC16H20F3IN4O
Molecular Weight468.26 g/mol
Exact Mass468.06
IUPAC Name2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N#CC1CCC(C/N=C(\N)Nc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N4O.HI/c17-16(18,19)24-14-3-1-2-13(8-14)23-15(21)22-10-12-6-4-11(9-20)5-7-12;/h1-3,8,11-12H,4-7,10H2,(H3,21,22,23);1H
InChIKeyBDXXSTUMSXMRCJ-UHFFFAOYSA-N
XLogP4.26
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 54.26
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'}

Analyze 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120727879
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
2-naphthalen-1-yl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751670
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120762442
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 120580645
2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 120663019
2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751574

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 120727890) is 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N#CC1CCC(C/N=C(\N)Nc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is BDXXSTUMSXMRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O.HI/c17-16(18,19)24-14-3-1-2-13(8-14)23-15(21)22-10-12-6-4-11(9-20)5-7-12;/h1-3,8,11-12H,4-7,10H2,(H3,21,22,23);1H.
What are the key properties of 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 468.26 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 120727890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).