1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine

C22H20F3N3 — CID 135029912

IUPAC1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine
SMILESFC(F)(F)c1ccc(N/C(=N/Cc2ccccc2)NCc2ccccc2)cc1
InChIInChI=1S/C22H20F3N3/c23-22(24,25)19-11-13-20(14-12-19)28-21(26-15-17-7-3-1-4-8-17)27-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H2,26,27,28)
InChIKeySREXATLNLHTNNJ-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.46
Rot. Bonds5

About 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine

1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine (PubChem CID 135029912) has the molecular formula C22H20F3N3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine
PubChem CID135029912
Molecular FormulaC22H20F3N3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine
SMILESFC(F)(F)c1ccc(N/C(=N/Cc2ccccc2)NCc2ccccc2)cc1
InChIInChI=1S/C22H20F3N3/c23-22(24,25)19-11-13-20(14-12-19)28-21(26-15-17-7-3-1-4-8-17)27-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H2,26,27,28)
InChIKeySREXATLNLHTNNJ-UHFFFAOYSA-N
XLogP5.46
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.46
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'}

Analyze 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111420023
(1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine
CID 21492920
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420779
3-(benzylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42695490
3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid
CID 174448819
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
3-N-benzyl-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109105061
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332
2-(dimethylamino)-N-[3-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111420341
N-[4-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110954439
N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-phenylacetamide
CID 26686373
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874

Frequently Asked Questions

What is the IUPAC name of 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine (CID 135029912) is 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine is FC(F)(F)c1ccc(N/C(=N/Cc2ccccc2)NCc2ccccc2)cc1.
What is the InChIKey of 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine?
The InChIKey is SREXATLNLHTNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3/c23-22(24,25)19-11-13-20(14-12-19)28-21(26-15-17-7-3-1-4-8-17)27-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H2,26,27,28).
What are the key properties of 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine?
1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine has a molecular weight of 383.42 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 135029912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).