(2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one

C12H5BrF10N2O — CID 12865393

IUPAC(2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one
SMILESO=C(/C(=N/Nc1ccc(Br)cc1)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5BrF10N2O/c13-5-1-3-6(4-2-5)24-25-7(10(16,17)18)8(26)9(14,15)11(19,20)12(21,22)23/h1-4,24H/b25-7-
InChIKeyBHXWYFUFCKVEPR-ONAMSPKSSA-N
MW463.07 g/mol
LogP5.18
Rot. Bonds5

About (2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one

(2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one (PubChem CID 12865393) has the molecular formula C12H5BrF10N2O and a molecular weight of 463.07 g/mol. Its IUPAC name is (2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one
PubChem CID12865393
Molecular FormulaC12H5BrF10N2O
Molecular Weight463.07 g/mol
Exact Mass461.94
IUPAC Name(2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one
SMILESO=C(/C(=N/Nc1ccc(Br)cc1)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5BrF10N2O/c13-5-1-3-6(4-2-5)24-25-7(10(16,17)18)8(26)9(14,15)11(19,20)12(21,22)23/h1-4,24H/b25-7-
InChIKeyBHXWYFUFCKVEPR-ONAMSPKSSA-N
XLogP5.18
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.07
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one?
The IUPAC name of (2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one (CID 12865393) is (2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one.
What is the SMILES notation for (2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one?
The canonical SMILES for (2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one is O=C(/C(=N/Nc1ccc(Br)cc1)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one?
The InChIKey is BHXWYFUFCKVEPR-ONAMSPKSSA-N. The full InChI is InChI=1S/C12H5BrF10N2O/c13-5-1-3-6(4-2-5)24-25-7(10(16,17)18)8(26)9(14,15)11(19,20)12(21,22)23/h1-4,24H/b25-7-.
What are the key properties of (2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one?
(2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one has a molecular weight of 463.07 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one is sourced from PubChem (CID 12865393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).