(2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile

C12H5BrF5NO — CID 11013643

IUPAC(2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5BrF5NO/c13-9-3-1-7(2-4-9)5-8(6-19)10(20)11(14,15)12(16,17)18/h1-5H/b8-5+
InChIKeyOWBNYBWRAAZQOC-VMPITWQZSA-N
MW354.07 g/mol
LogP4.12
Rot. Bonds3

About (2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile

(2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile (PubChem CID 11013643) has the molecular formula C12H5BrF5NO and a molecular weight of 354.07 g/mol. Its IUPAC name is (2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
PubChem CID11013643
Molecular FormulaC12H5BrF5NO
Molecular Weight354.07 g/mol
Exact Mass352.95
IUPAC Name(2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
SMILESN#C/C(=C\c1ccc(Br)cc1)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5BrF5NO/c13-9-3-1-7(2-4-9)5-8(6-19)10(20)11(14,15)12(16,17)18/h1-5H/b8-5+
InChIKeyOWBNYBWRAAZQOC-VMPITWQZSA-N
XLogP4.12
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.07
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile (CID 11013643) is (2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile is N#C/C(=C\c1ccc(Br)cc1)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
The InChIKey is OWBNYBWRAAZQOC-VMPITWQZSA-N. The full InChI is InChI=1S/C12H5BrF5NO/c13-9-3-1-7(2-4-9)5-8(6-19)10(20)11(14,15)12(16,17)18/h1-5H/b8-5+.
What are the key properties of (2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
(2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile has a molecular weight of 354.07 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-bromophenyl)methylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile is sourced from PubChem (CID 11013643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).