2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C18H20F3IN4O3 — CID 111871558

IUPAC2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C18H19F3N4O3.HI/c1-22-17(23-10-13-2-6-15(7-3-13)25(26)27)24-11-14-4-8-16(9-5-14)28-12-18(19,20)21;/h2-9H,10-12H2,1H3,(H2,22,23,24);1H
InChIKeyMCVADHXCBAIBES-UHFFFAOYSA-N
MW524.28 g/mol
LogP4.02
Rot. Bonds7

About 2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111871558) has the molecular formula C18H20F3IN4O3 and a molecular weight of 524.28 g/mol. Its IUPAC name is 2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111871558
Molecular FormulaC18H20F3IN4O3
Molecular Weight524.28 g/mol
Exact Mass524.05
IUPAC Name2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C18H19F3N4O3.HI/c1-22-17(23-10-13-2-6-15(7-3-13)25(26)27)24-11-14-4-8-16(9-5-14)28-12-18(19,20)21;/h2-9H,10-12H2,1H3,(H2,22,23,24);1H
InChIKeyMCVADHXCBAIBES-UHFFFAOYSA-N
XLogP4.02
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.28
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871548
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857081
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111277595
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871014
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871103
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
2-methyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368230
1-(3-butoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111239614
methyl 2-methyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111872599
1-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999
2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111393941

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111871558) is 2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MCVADHXCBAIBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3.HI/c1-22-17(23-10-13-2-6-15(7-3-13)25(26)27)24-11-14-4-8-16(9-5-14)28-12-18(19,20)21;/h2-9H,10-12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 524.28 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111871558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).