2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine

C15H13ClF3N3O — CID 67773965

IUPAC2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H13ClF3N3O/c16-13-6-5-11(7-12(13)15(17,18)19)23-10-3-1-9(2-4-10)8-22-14(20)21/h1-7H,8H2,(H4,20,21,22)
InChIKeyXLCAEXRTRGXJDG-UHFFFAOYSA-N
MW343.74 g/mol
LogP3.92
Rot. Bonds4

About 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine

2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine (PubChem CID 67773965) has the molecular formula C15H13ClF3N3O and a molecular weight of 343.74 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine
PubChem CID67773965
Molecular FormulaC15H13ClF3N3O
Molecular Weight343.74 g/mol
Exact Mass343.07
IUPAC Name2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H13ClF3N3O/c16-13-6-5-11(7-12(13)15(17,18)19)23-10-3-1-9(2-4-10)8-22-14(20)21/h1-7H,8H2,(H4,20,21,22)
InChIKeyXLCAEXRTRGXJDG-UHFFFAOYSA-N
XLogP3.92
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.74
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine (CID 67773965) is 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine is NC(N)=NCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine?
The InChIKey is XLCAEXRTRGXJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O/c16-13-6-5-11(7-12(13)15(17,18)19)23-10-3-1-9(2-4-10)8-22-14(20)21/h1-7H,8H2,(H4,20,21,22).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine?
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine has a molecular weight of 343.74 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 67773965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).