[(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride

C15H13Cl2F3N4 — CID 135713879

IUPAC[(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]/N=C(/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.[Cl-]
InChIInChI=1S/C15H12ClF3N4.ClH/c16-12-7-3-10(4-8-12)13(22-23-14(20)21)9-1-5-11(6-2-9)15(17,18)19;/h1-8H,(H4,20,21,23);1H/b22-13+;
InChIKeyQAMPODCMLFEJCF-PNAHYYPNSA-N
MW377.20 g/mol
LogP-1.53
Rot. Bonds3

About [(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride

[(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride (PubChem CID 135713879) has the molecular formula C15H13Cl2F3N4 and a molecular weight of 377.20 g/mol. Its IUPAC name is [(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Name[(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride
PubChem CID135713879
Molecular FormulaC15H13Cl2F3N4
Molecular Weight377.20 g/mol
Exact Mass376.05
IUPAC Name[(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]/N=C(/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.[Cl-]
InChIInChI=1S/C15H12ClF3N4.ClH/c16-12-7-3-10(4-8-12)13(22-23-14(20)21)9-1-5-11(6-2-9)15(17,18)19;/h1-8H,(H4,20,21,23);1H/b22-13+;
InChIKeyQAMPODCMLFEJCF-PNAHYYPNSA-N
XLogP-1.53
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 5-1.53
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 [(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride?
The IUPAC name of [(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride (CID 135713879) is [(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride.
What is the SMILES notation for [(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride?
The canonical SMILES for [(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride is NC(N)=[NH+]/N=C(/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.[Cl-].
What is the InChIKey of [(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride?
The InChIKey is QAMPODCMLFEJCF-PNAHYYPNSA-N. The full InChI is InChI=1S/C15H12ClF3N4.ClH/c16-12-7-3-10(4-8-12)13(22-23-14(20)21)9-1-5-11(6-2-9)15(17,18)19;/h1-8H,(H4,20,21,23);1H/b22-13+;.
What are the key properties of [(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride?
[(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride has a molecular weight of 377.20 g/mol, XLogP of -1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-(diaminomethylidene)azanium chloride is sourced from PubChem (CID 135713879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).