1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C16H23F4N3O2 — CID 111677880

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C16H23F4N3O2/c1-12(25-14-6-4-13(17)5-7-14)10-23-15(21-2)22-8-3-9-24-11-16(18,19)20/h4-7,12H,3,8-11H2,1-2H3,(H2,21,22,23)
InChIKeyFIOJZGGBVJWJNH-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.73
Rot. Bonds9

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111677880) has the molecular formula C16H23F4N3O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111677880
Molecular FormulaC16H23F4N3O2
Molecular Weight365.37 g/mol
Exact Mass365.17
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C16H23F4N3O2/c1-12(25-14-6-4-13(17)5-7-14)10-23-15(21-2)22-8-3-9-24-11-16(18,19)20/h4-7,12H,3,8-11H2,1-2H3,(H2,21,22,23)
InChIKeyFIOJZGGBVJWJNH-UHFFFAOYSA-N
XLogP2.73
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111497509
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678445
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111988988
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111987520
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788834
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925
1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111493678
1-[2-(3-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111681656
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111677880) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is FIOJZGGBVJWJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F4N3O2/c1-12(25-14-6-4-13(17)5-7-14)10-23-15(21-2)22-8-3-9-24-11-16(18,19)20/h4-7,12H,3,8-11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 365.37 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111677880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).