2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

C14H20F3N3O — CID 111780519

IUPAC2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESC/N=C(/NCCOc1ccccc1C(F)(F)F)NC(C)C
InChIInChI=1S/C14H20F3N3O/c1-10(2)20-13(18-3)19-8-9-21-12-7-5-4-6-11(12)14(15,16)17/h4-7,10H,8-9H2,1-3H3,(H2,18,19,20)
InChIKeyNJTONHRMGGUEER-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.66
Rot. Bonds5

About 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 111780519) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID111780519
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESC/N=C(/NCCOc1ccccc1C(F)(F)F)NC(C)C
InChIInChI=1S/C14H20F3N3O/c1-10(2)20-13(18-3)19-8-9-21-12-7-5-4-6-11(12)14(15,16)17/h4-7,10H,8-9H2,1-3H3,(H2,18,19,20)
InChIKeyNJTONHRMGGUEER-UHFFFAOYSA-N
XLogP2.66
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.66
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-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111782682
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111784401
1-[2-(2-tert-butylphenoxy)ethyl]-2,3-dimethylguanidine
CID 111110189
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111002879
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111235415
1-ethyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109473715
2-amino-3-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119778077
1-ethyl-2-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111548019
ethyl 4-[[N'-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111785169
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111124454
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123750
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 111780519) is 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is C/N=C(/NCCOc1ccccc1C(F)(F)F)NC(C)C.
What is the InChIKey of 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is NJTONHRMGGUEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-10(2)20-13(18-3)19-8-9-21-12-7-5-4-6-11(12)14(15,16)17/h4-7,10H,8-9H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 303.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 111780519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).