1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C18H20F3N3O2 — CID 111597912

IUPAC1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCCOc1ccccc1
InChIInChI=1S/C18H20F3N3O2/c19-18(20,21)26-16-9-7-14(8-10-16)13-24-17(22)23-11-4-12-25-15-5-2-1-3-6-15/h1-3,5-10H,4,11-13H2,(H3,22,23,24)
InChIKeyDWODZPRGCNQTTF-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.46
Rot. Bonds8

About 1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111597912) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111597912
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCCOc1ccccc1
InChIInChI=1S/C18H20F3N3O2/c19-18(20,21)26-16-9-7-14(8-10-16)13-24-17(22)23-11-4-12-25-15-5-2-1-3-6-15/h1-3,5-10H,4,11-13H2,(H3,22,23,24)
InChIKeyDWODZPRGCNQTTF-UHFFFAOYSA-N
XLogP3.46
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.46
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'}

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Related Compounds

1-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597862
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599059
1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111040842
1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054268
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599056
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 78882834
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111600158
1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599149
1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111597841

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111597912) is 1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCCOc1ccccc1.
What is the InChIKey of 1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is DWODZPRGCNQTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c19-18(20,21)26-16-9-7-14(8-10-16)13-24-17(22)23-11-4-12-25-15-5-2-1-3-6-15/h1-3,5-10H,4,11-13H2,(H3,22,23,24).
What are the key properties of 1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 367.37 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111597912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).