1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine

C16H22F3N3 — CID 110030930

IUPAC1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine
SMILESCN(/C(N)=N/CC(C)(C)c1cccc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C16H22F3N3/c1-15(2,10-21-14(20)22(3)13-7-8-13)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,13H,7-8,10H2,1-3H3,(H2,20,21)
InChIKeyLZNVAGIYOQTEMP-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.39
Rot. Bonds4

About 1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine

1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine (PubChem CID 110030930) has the molecular formula C16H22F3N3 and a molecular weight of 313.37 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine
PubChem CID110030930
Molecular FormulaC16H22F3N3
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine
SMILESCN(/C(N)=N/CC(C)(C)c1cccc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C16H22F3N3/c1-15(2,10-21-14(20)22(3)13-7-8-13)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,13H,7-8,10H2,1-3H3,(H2,20,21)
InChIKeyLZNVAGIYOQTEMP-UHFFFAOYSA-N
XLogP3.39
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine
CID 110030778
1-cyclopropyl-2-(2-hydroxy-2-phenylpropyl)-1-methylguanidine;hydroiodide
CID 110031488
1-cyclopropyl-2-[(2R)-2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-1-methylguanidine
CID 129398569
2-[2-(2-bromophenyl)-2-methylpropyl]-1-cyclopropyl-1-methylguanidine
CID 110031727
N-(4-aminocyclohexyl)-N-methyl-3-(trifluoromethyl)benzamide
CID 79114417
3-cyclopropyl-2-methyl-3-[3-(trifluoromethyl)phenyl]butanamide
CID 67553495
1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 110031641
1-cyclopropyl-1-methyl-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 110030871
1-cyclopropyl-1-methyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 110029931
1-(cyclobutylmethyl)-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816383
2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110031837
1-[2-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]propan-2-yl]-3-(trifluoromethyl)benzene
CID 57305563

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine (CID 110030930) is 1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine is CN(/C(N)=N/CC(C)(C)c1cccc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine?
The InChIKey is LZNVAGIYOQTEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3/c1-15(2,10-21-14(20)22(3)13-7-8-13)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,13H,7-8,10H2,1-3H3,(H2,20,21).
What are the key properties of 1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine?
1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine has a molecular weight of 313.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine is sourced from PubChem (CID 110030930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).