1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C16H25F3N4O — CID 111847433

IUPAC1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NCC(C)(C)N(C)C
InChIInChI=1S/C16H25F3N4O/c1-15(2,23(4)5)11-22-14(20-3)21-10-12-8-6-7-9-13(12)24-16(17,18)19/h6-9H,10-11H2,1-5H3,(H2,20,21,22)
InChIKeyTYWFLSMFBDASOI-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.59
Rot. Bonds6

About 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111847433) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111847433
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC Name1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NCC(C)(C)N(C)C
InChIInChI=1S/C16H25F3N4O/c1-15(2,23(4)5)11-22-14(20-3)21-10-12-8-6-7-9-13(12)24-16(17,18)19/h6-9H,10-11H2,1-5H3,(H2,20,21,22)
InChIKeyTYWFLSMFBDASOI-UHFFFAOYSA-N
XLogP2.59
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111605598
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-[2-(diethylamino)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848271
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111671010
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111313925
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848394
2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848165
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848151
2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111587694

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111847433) is 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1OC(F)(F)F)NCC(C)(C)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is TYWFLSMFBDASOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-15(2,23(4)5)11-22-14(20-3)21-10-12-8-6-7-9-13(12)24-16(17,18)19/h6-9H,10-11H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 346.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111847433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).