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

C21H24F4IN3O — CID 111857984

IUPAC1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C21H23F4N3O.HI/c1-26-20(28-19-10-17(19)16-4-2-3-5-18(16)22)27-11-14-6-8-15(9-7-14)12-29-13-21(23,24)25;/h2-9,17,19H,10-13H2,1H3,(H2,26,27,28);1H
InChIKeyROSAKWOECJUWOU-UHFFFAOYSA-N
MW537.34 g/mol
LogP4.74
Rot. Bonds7

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

1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111857984) has the molecular formula C21H24F4IN3O and a molecular weight of 537.34 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111857984
Molecular FormulaC21H24F4IN3O
Molecular Weight537.34 g/mol
Exact Mass537.09
IUPAC Name1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C21H23F4N3O.HI/c1-26-20(28-19-10-17(19)16-4-2-3-5-18(16)22)27-11-14-6-8-15(9-7-14)12-29-13-21(23,24)25;/h2-9,17,19H,10-13H2,1H3,(H2,26,27,28);1H
InChIKeyROSAKWOECJUWOU-UHFFFAOYSA-N
XLogP4.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.34
LogP ≤ 54.74
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

1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877896
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
1-[2-(2-fluorophenyl)cyclopropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942222
1-[2-(2-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110938675
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
1-(3-butoxypropyl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111238889
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198612
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556443
1-[2-(2-fluorophenyl)cyclopropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405267
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111174630

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111857984) is 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(COCC(F)(F)F)cc1)NC1CC1c1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ROSAKWOECJUWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O.HI/c1-26-20(28-19-10-17(19)16-4-2-3-5-18(16)22)27-11-14-6-8-15(9-7-14)12-29-13-21(23,24)25;/h2-9,17,19H,10-13H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.34 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111857984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).