2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

C10H12F3N3O — CID 111107570

IUPAC2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESNC(N)=NCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)7-3-1-2-4-8(7)17-6-5-16-9(14)15/h1-4H,5-6H2,(H4,14,15,16)
InChIKeyYXAVGOSABPQPBR-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.36
Rot. Bonds4

About 2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 111107570) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID111107570
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESNC(N)=NCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)7-3-1-2-4-8(7)17-6-5-16-9(14)15/h1-4H,5-6H2,(H4,14,15,16)
InChIKeyYXAVGOSABPQPBR-UHFFFAOYSA-N
XLogP1.36
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.36
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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Related Compounds

1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111805656
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805639
4-[2-(trifluoromethyl)phenoxy]butanimidamide
CID 24702923
5-[2-(trifluoromethyl)phenoxy]pentanimidamide
CID 54965748
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]acetamide
CID 69274934
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805647
2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]acetamide;hydrochloride
CID 69274933
1-ethyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109473715
2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110031172
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
5-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 43793519

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 111107570) is 2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is NC(N)=NCCOc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is YXAVGOSABPQPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c11-10(12,13)7-3-1-2-4-8(7)17-6-5-16-9(14)15/h1-4H,5-6H2,(H4,14,15,16).
What are the key properties of 2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 247.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 111107570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).