diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride

C15H12Cl3F3N4 — CID 135713875

IUPACdiaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride
SMILESNC(N)=[NH+]/N=C(\c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C15H11Cl2F3N4.ClH/c16-11-6-3-9(7-12(11)17)13(23-24-14(21)22)8-1-4-10(5-2-8)15(18,19)20;/h1-7H,(H4,21,22,24);1H/b23-13+;
InChIKeyZNKMVFUARSELHB-PUZWSPMBSA-N
MW411.64 g/mol
LogP-0.88
Rot. Bonds3

About diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride

diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride (PubChem CID 135713875) has the molecular formula C15H12Cl3F3N4 and a molecular weight of 411.64 g/mol. Its IUPAC name is diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride.

Molecular Properties

Compound Namediaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride
PubChem CID135713875
Molecular FormulaC15H12Cl3F3N4
Molecular Weight411.64 g/mol
Exact Mass410.01
IUPAC Namediaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride
SMILESNC(N)=[NH+]/N=C(\c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C15H11Cl2F3N4.ClH/c16-11-6-3-9(7-12(11)17)13(23-24-14(21)22)8-1-4-10(5-2-8)15(18,19)20;/h1-7H,(H4,21,22,24);1H/b23-13+;
InChIKeyZNKMVFUARSELHB-PUZWSPMBSA-N
XLogP-0.88
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 5-0.88
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride?
The IUPAC name of diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride (CID 135713875) is diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride.
What is the SMILES notation for diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride?
The canonical SMILES for diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride is NC(N)=[NH+]/N=C(\c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1.[Cl-].
What is the InChIKey of diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride?
The InChIKey is ZNKMVFUARSELHB-PUZWSPMBSA-N. The full InChI is InChI=1S/C15H11Cl2F3N4.ClH/c16-11-6-3-9(7-12(11)17)13(23-24-14(21)22)8-1-4-10(5-2-8)15(18,19)20;/h1-7H,(H4,21,22,24);1H/b23-13+;.
What are the key properties of diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride?
diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride has a molecular weight of 411.64 g/mol, XLogP of -0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[(E)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]azanium chloride is sourced from PubChem (CID 135713875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).