1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

C14H20F3N3O — CID 111805656

IUPAC1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESCN(C)C(=NCCOc1ccccc1C(F)(F)F)N(C)C
InChIInChI=1S/C14H20F3N3O/c1-19(2)13(20(3)4)18-9-10-21-12-8-6-5-7-11(12)14(15,16)17/h5-8H,9-10H2,1-4H3
InChIKeyYQNKHGQCJOTYKM-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.56
Rot. Bonds4

About 1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 111805656) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID111805656
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESCN(C)C(=NCCOc1ccccc1C(F)(F)F)N(C)C
InChIInChI=1S/C14H20F3N3O/c1-19(2)13(20(3)4)18-9-10-21-12-8-6-5-7-11(12)14(15,16)17/h5-8H,9-10H2,1-4H3
InChIKeyYQNKHGQCJOTYKM-UHFFFAOYSA-N
XLogP2.56
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
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

2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111107570
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805639
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
5-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 43793519
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111548019
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109384829
N-[2-[2-(trifluoromethyl)phenoxy]ethyl]propan-1-amine
CID 13344556
N-methyl-5-[2-(trifluoromethyl)phenoxy]pentan-1-amine
CID 62451818
1-(trifluoromethyl)-2-(trioxidanyl)benzene
CID 90090686

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 111805656) is 1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is CN(C)C(=NCCOc1ccccc1C(F)(F)F)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is YQNKHGQCJOTYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-19(2)13(20(3)4)18-9-10-21-12-8-6-5-7-11(12)14(15,16)17/h5-8H,9-10H2,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 303.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 111805656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).