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

C19H22F4N4O2 — CID 111678596

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1cccnc1OCC(F)(F)F)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C19H22F4N4O2/c1-13(29-16-7-5-15(20)6-8-16)10-26-18(24-2)27-11-14-4-3-9-25-17(14)28-12-19(21,22)23/h3-9,13H,10-12H2,1-2H3,(H2,24,26,27)
InChIKeyLCUWSUCQKPCPPB-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.29
Rot. Bonds8

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

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111678596) has the molecular formula C19H22F4N4O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111678596
Molecular FormulaC19H22F4N4O2
Molecular Weight414.40 g/mol
Exact Mass414.17
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1cccnc1OCC(F)(F)F)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C19H22F4N4O2/c1-13(29-16-7-5-15(20)6-8-16)10-26-18(24-2)27-11-14-4-3-9-25-17(14)28-12-19(21,22)23/h3-9,13H,10-12H2,1-2H3,(H2,24,26,27)
InChIKeyLCUWSUCQKPCPPB-UHFFFAOYSA-N
XLogP3.29
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111678596) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is C/N=C(/NCc1cccnc1OCC(F)(F)F)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is LCUWSUCQKPCPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4O2/c1-13(29-16-7-5-15(20)6-8-16)10-26-18(24-2)27-11-14-4-3-9-25-17(14)28-12-19(21,22)23/h3-9,13H,10-12H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 414.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111678596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).