1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C17H24F4N4O — CID 111678582

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H24F4N4O/c1-12(26-15-5-3-13(18)4-6-15)9-23-16(22-2)24-14-7-8-25(10-14)11-17(19,20)21/h3-6,12,14H,7-11H2,1-2H3,(H2,22,23,24)
InChIKeyJUKIXVIFYJASOD-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.39
Rot. Bonds6

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111678582) has the molecular formula C17H24F4N4O and a molecular weight of 376.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111678582
Molecular FormulaC17H24F4N4O
Molecular Weight376.40 g/mol
Exact Mass376.19
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H24F4N4O/c1-12(26-15-5-3-13(18)4-6-15)9-23-16(22-2)24-14-7-8-25(10-14)11-17(19,20)21/h3-6,12,14H,7-11H2,1-2H3,(H2,22,23,24)
InChIKeyJUKIXVIFYJASOD-UHFFFAOYSA-N
XLogP2.39
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclopentylpyrrolidin-3-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111994279
1-(1-benzylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915012
2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111991657
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111990968
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 111991365
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109388652
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111308934
1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914300
1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111891458
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915759
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111682035

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111678582) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is JUKIXVIFYJASOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F4N4O/c1-12(26-15-5-3-13(18)4-6-15)9-23-16(22-2)24-14-7-8-25(10-14)11-17(19,20)21/h3-6,12,14H,7-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 376.40 g/mol, XLogP of 2.39, 6 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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111678582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).