1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

C16H20F3N5O — CID 111677750

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1nccn1C(F)F)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C16H20F3N5O/c1-11(25-13-5-3-12(17)4-6-13)9-22-16(20-2)23-10-14-21-7-8-24(14)15(18)19/h3-8,11,15H,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyVRPYIBCXTKRFKG-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.55
Rot. Bonds7

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111677750) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111677750
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1nccn1C(F)F)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C16H20F3N5O/c1-11(25-13-5-3-12(17)4-6-13)9-22-16(20-2)23-10-14-21-7-8-24(14)15(18)19/h3-8,11,15H,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyVRPYIBCXTKRFKG-UHFFFAOYSA-N
XLogP2.55
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.55
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'}

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Related Compounds

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111683846
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111677770
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111357170
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171463
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111677695
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111878525
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111678546
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673117
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685110
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111308989
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360209

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 111677750) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(\NCc1nccn1C(F)F)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is VRPYIBCXTKRFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-11(25-13-5-3-12(17)4-6-13)9-22-16(20-2)23-10-14-21-7-8-24(14)15(18)19/h3-8,11,15H,9-10H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 355.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111677750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).