(1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine

C16H16F3N5 — CID 21492920

IUPAC(1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine
SMILESN/C(=N/C(N)=N/Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N5/c17-16(18,19)12-6-8-13(9-7-12)23-15(21)24-14(20)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H5,20,21,22,23,24)
InChIKeyIOSQIZXWSMOFKX-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.95
Rot. Bonds3

About (1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine

(1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine (PubChem CID 21492920) has the molecular formula C16H16F3N5 and a molecular weight of 335.33 g/mol. Its IUPAC name is (1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine.

Molecular Properties

Compound Name(1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine
PubChem CID21492920
Molecular FormulaC16H16F3N5
Molecular Weight335.33 g/mol
Exact Mass335.14
IUPAC Name(1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine
SMILESN/C(=N/C(N)=N/Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N5/c17-16(18,19)12-6-8-13(9-7-12)23-15(21)24-14(20)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H5,20,21,22,23,24)
InChIKeyIOSQIZXWSMOFKX-UHFFFAOYSA-N
XLogP2.95
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.95
H-Bond Donors ≤ 53
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

(1E)-1-[amino-(4-chloroanilino)methylidene]-2-benzylguanidine
CID 24835744
(1E)-1-[amino-(4-methylanilino)methylidene]-2-benzylguanidine
CID 11971695
1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine
CID 135029912
2-benzyl-1-phenylguanidine
CID 12910062
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(2-phenylethyl)guanidine
CID 134125827
(1E)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-cyclooctylguanidine
CID 21492926
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
CID 142722385
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378704
1-phenyl-2-(pyridin-4-ylmethyl)guanidine
CID 62364718
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-phenylguanidine
CID 110926746

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine?
The IUPAC name of (1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine (CID 21492920) is (1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine.
What is the SMILES notation for (1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine?
The canonical SMILES for (1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine is N/C(=N/C(N)=N/Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine?
The InChIKey is IOSQIZXWSMOFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5/c17-16(18,19)12-6-8-13(9-7-12)23-15(21)24-14(20)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H5,20,21,22,23,24).
What are the key properties of (1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine?
(1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine has a molecular weight of 335.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[4-(trifluoromethyl)anilino]methylidene]-2-benzylguanidine is sourced from PubChem (CID 21492920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).