2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine

C17H17F4N3O — CID 72950697

IUPAC2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\CCCOc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F4N3O/c18-13-4-8-15(9-5-13)25-11-1-10-23-16(22)24-14-6-2-12(3-7-14)17(19,20)21/h2-9H,1,10-11H2,(H3,22,23,24)
InChIKeyGSZIMJLFQMYTIP-UHFFFAOYSA-N
MW355.34 g/mol
LogP4.04
Rot. Bonds6

About 2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine

2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine (PubChem CID 72950697) has the molecular formula C17H17F4N3O and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine
PubChem CID72950697
Molecular FormulaC17H17F4N3O
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\CCCOc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F4N3O/c18-13-4-8-15(9-5-13)25-11-1-10-23-16(22)24-14-6-2-12(3-7-14)17(19,20)21/h2-9H,1,10-11H2,(H3,22,23,24)
InChIKeyGSZIMJLFQMYTIP-UHFFFAOYSA-N
XLogP4.04
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine (CID 72950697) is 2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine is N/C(=N\CCCOc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine?
The InChIKey is GSZIMJLFQMYTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O/c18-13-4-8-15(9-5-13)25-11-1-10-23-16(22)24-14-6-2-12(3-7-14)17(19,20)21/h2-9H,1,10-11H2,(H3,22,23,24).
What are the key properties of 2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine?
2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine has a molecular weight of 355.34 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenoxy)propyl]-1-[4-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 72950697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).