(1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine

C16H14Cl2F3N5 — CID 15233169

IUPAC(1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine
SMILESNC(=N\Cc1ccc(Cl)c(Cl)c1)/N=C(\N)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14Cl2F3N5/c17-12-5-4-9(6-13(12)18)8-24-14(22)26-15(23)25-11-3-1-2-10(7-11)16(19,20)21/h1-7H,8H2,(H5,22,23,24,25,26)
InChIKeyLSQYLBZBGOBTHK-UHFFFAOYSA-N
MW404.22 g/mol
LogP4.25
Rot. Bonds3

About (1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine

(1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine (PubChem CID 15233169) has the molecular formula C16H14Cl2F3N5 and a molecular weight of 404.22 g/mol. Its IUPAC name is (1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine
PubChem CID15233169
Molecular FormulaC16H14Cl2F3N5
Molecular Weight404.22 g/mol
Exact Mass403.06
IUPAC Name(1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine
SMILESNC(=N\Cc1ccc(Cl)c(Cl)c1)/N=C(\N)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14Cl2F3N5/c17-12-5-4-9(6-13(12)18)8-24-14(22)26-15(23)25-11-3-1-2-10(7-11)16(19,20)21/h1-7H,8H2,(H5,22,23,24,25,26)
InChIKeyLSQYLBZBGOBTHK-UHFFFAOYSA-N
XLogP4.25
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine?
The IUPAC name of (1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine (CID 15233169) is (1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine.
What is the SMILES notation for (1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine?
The canonical SMILES for (1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine is NC(=N\Cc1ccc(Cl)c(Cl)c1)/N=C(\N)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine?
The InChIKey is LSQYLBZBGOBTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3N5/c17-12-5-4-9(6-13(12)18)8-24-14(22)26-15(23)25-11-3-1-2-10(7-11)16(19,20)21/h1-7H,8H2,(H5,22,23,24,25,26).
What are the key properties of (1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine?
(1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine has a molecular weight of 404.22 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[3-(trifluoromethyl)anilino]methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine is sourced from PubChem (CID 15233169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).