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

C18H20F3N3 — CID 111135015

IUPAC2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3/c1-22-17(23-11-10-14-6-3-2-4-7-14)24-13-15-8-5-9-16(12-15)18(19,20)21/h2-9,12H,10-11,13H2,1H3,(H2,22,23,24)
InChIKeyMRLYKQRBNVPCEK-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.61
Rot. Bonds5

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

2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111135015) has the molecular formula C18H20F3N3 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111135015
Molecular FormulaC18H20F3N3
Molecular Weight335.37 g/mol
Exact Mass335.16
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3/c1-22-17(23-11-10-14-6-3-2-4-7-14)24-13-15-8-5-9-16(12-15)18(19,20)21/h2-9,12H,10-11,13H2,1H3,(H2,22,23,24)
InChIKeyMRLYKQRBNVPCEK-UHFFFAOYSA-N
XLogP3.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
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-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111194547
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268488
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268500
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110996583
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
1-(3-benzylsulfonylpropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268154
N-benzyl-N-methyl-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111267971
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111837366

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111135015) is 2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCCc1ccccc1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is MRLYKQRBNVPCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3/c1-22-17(23-11-10-14-6-3-2-4-7-14)24-13-15-8-5-9-16(12-15)18(19,20)21/h2-9,12H,10-11,13H2,1H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 335.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111135015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).