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

C16H20F3N5O — CID 111683846

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1nccn1C(F)F)NCC(C)Oc1ccccc1F
InChIInChI=1S/C16H20F3N5O/c1-11(25-13-6-4-3-5-12(13)17)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)
InChIKeyRWJHZLIRUKFQPP-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.55
Rot. Bonds7

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

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111683846) 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-(2-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111683846
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1nccn1C(F)F)NCC(C)Oc1ccccc1F
InChIInChI=1S/C16H20F3N5O/c1-11(25-13-6-4-3-5-12(13)17)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)
InChIKeyRWJHZLIRUKFQPP-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-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677750
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-(2,2-diphenylethyl)-2-methylguanidine
CID 111357170
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111685013
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111685014
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684375
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111685009
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111684054
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111684435
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848224
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-(2-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine (CID 111683846) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(\NCc1nccn1C(F)F)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is RWJHZLIRUKFQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-11(25-13-6-4-3-5-12(13)17)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-(2-fluorophenoxy)propyl]-2-methylguanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-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-(2-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111683846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).