1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C19H22F4IN3O — CID 111233520

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1ccc(COCC(F)(F)F)cc1.I
InChIInChI=1S/C19H21F4N3O.HI/c1-24-18(26-11-15-6-8-17(20)9-7-15)25-10-14-2-4-16(5-3-14)12-27-13-19(21,22)23;/h2-9H,10-13H2,1H3,(H2,24,25,26);1H
InChIKeyVTODKAPBUARIAM-UHFFFAOYSA-N
MW511.30 g/mol
LogP4.39
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111233520) has the molecular formula C19H22F4IN3O and a molecular weight of 511.30 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111233520
Molecular FormulaC19H22F4IN3O
Molecular Weight511.30 g/mol
Exact Mass511.07
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1ccc(COCC(F)(F)F)cc1.I
InChIInChI=1S/C19H21F4N3O.HI/c1-24-18(26-11-15-6-8-17(20)9-7-15)25-10-14-2-4-16(5-3-14)12-27-13-19(21,22)23;/h2-9H,10-13H2,1H3,(H2,24,25,26);1H
InChIKeyVTODKAPBUARIAM-UHFFFAOYSA-N
XLogP4.39
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.30
LogP ≤ 54.39
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

2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111858024
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856387
2-methyl-1-pent-3-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111587912
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111174630
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857914
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111396529
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856425
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111714380
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111692331
2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856801

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111233520) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(F)cc1)NCc1ccc(COCC(F)(F)F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VTODKAPBUARIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O.HI/c1-24-18(26-11-15-6-8-17(20)9-7-15)25-10-14-2-4-16(5-3-14)12-27-13-19(21,22)23;/h2-9H,10-13H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 511.30 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111233520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).