[amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium

C15H10Br2F6N3+ — CID 21065080

IUPAC[amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium
SMILESN/C(Nc1ccc(Br)c(C(F)(F)F)c1)=[NH+]\c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H9Br2F6N3/c16-11-3-1-7(5-9(11)14(18,19)20)25-13(24)26-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H3,24,25,26)/p+1
InChIKeyIIQUPHIYZFJKMD-UHFFFAOYSA-O
MW506.06 g/mol
LogP4.39
Rot. Bonds2

About [amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium

[amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium (PubChem CID 21065080) has the molecular formula C15H10Br2F6N3+ and a molecular weight of 506.06 g/mol. Its IUPAC name is [amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Name[amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium
PubChem CID21065080
Molecular FormulaC15H10Br2F6N3+
Molecular Weight506.06 g/mol
Exact Mass503.91
IUPAC Name[amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium
SMILESN/C(Nc1ccc(Br)c(C(F)(F)F)c1)=[NH+]\c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H9Br2F6N3/c16-11-3-1-7(5-9(11)14(18,19)20)25-13(24)26-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H3,24,25,26)/p+1
InChIKeyIIQUPHIYZFJKMD-UHFFFAOYSA-O
XLogP4.39
TPSA52.02 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.06
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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 [amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium?
The IUPAC name of [amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium (CID 21065080) is [amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for [amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for [amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium is N/C(Nc1ccc(Br)c(C(F)(F)F)c1)=[NH+]\c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of [amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium?
The InChIKey is IIQUPHIYZFJKMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H9Br2F6N3/c16-11-3-1-7(5-9(11)14(18,19)20)25-13(24)26-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H3,24,25,26)/p+1.
What are the key properties of [amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium?
[amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium has a molecular weight of 506.06 g/mol, XLogP of 4.39, 2 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-bromo-3-(trifluoromethyl)anilino]methylidene]-[4-bromo-3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 21065080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).