1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C14H20F3N3O — CID 110967046

IUPAC1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NC(C)(C)C
InChIInChI=1S/C14H20F3N3O/c1-13(2,3)20-12(18-4)19-9-10-7-5-6-8-11(10)21-14(15,16)17/h5-8H,9H2,1-4H3,(H2,18,19,20)
InChIKeyDHPVJKMISHAJTQ-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.05
Rot. Bonds3

About 1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 110967046) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID110967046
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NC(C)(C)C
InChIInChI=1S/C14H20F3N3O/c1-13(2,3)20-12(18-4)19-9-10-7-5-6-8-11(10)21-14(15,16)17/h5-8H,9H2,1-4H3,(H2,18,19,20)
InChIKeyDHPVJKMISHAJTQ-UHFFFAOYSA-N
XLogP3.05
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.05
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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Related Compounds

1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111605598
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847433
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
1-tert-butyl-3-[(2-cyclopentyloxyphenyl)methyl]-2-methylguanidine
CID 110964191
2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848165
1-[2-(diethylamino)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848271
2-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111848294
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848151

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 110967046) is 1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1OC(F)(F)F)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is DHPVJKMISHAJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-13(2,3)20-12(18-4)19-9-10-7-5-6-8-11(10)21-14(15,16)17/h5-8H,9H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 303.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 110967046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).