(2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal

C9H6BrF3O2 — CID 130182534

IUPAC(2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal
SMILESO=C/C(=C/c1ccc(Br)o1)CC(F)(F)F
InChIInChI=1S/C9H6BrF3O2/c10-8-2-1-7(15-8)3-6(5-14)4-9(11,12)13/h1-3,5H,4H2/b6-3+
InChIKeyINRIJLMMJGMYDV-ZZXKWVIFSA-N
MW283.04 g/mol
LogP3.58
Rot. Bonds3

About (2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal

(2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal (PubChem CID 130182534) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is (2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal.

Molecular Properties

Compound Name(2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal
PubChem CID130182534
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name(2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal
SMILESO=C/C(=C/c1ccc(Br)o1)CC(F)(F)F
InChIInChI=1S/C9H6BrF3O2/c10-8-2-1-7(15-8)3-6(5-14)4-9(11,12)13/h1-3,5H,4H2/b6-3+
InChIKeyINRIJLMMJGMYDV-ZZXKWVIFSA-N
XLogP3.58
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal?
The IUPAC name of (2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal (CID 130182534) is (2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal.
What is the SMILES notation for (2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal?
The canonical SMILES for (2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal is O=C/C(=C/c1ccc(Br)o1)CC(F)(F)F.
What is the InChIKey of (2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal?
The InChIKey is INRIJLMMJGMYDV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c10-8-2-1-7(15-8)3-6(5-14)4-9(11,12)13/h1-3,5H,4H2/b6-3+.
What are the key properties of (2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal?
(2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal has a molecular weight of 283.04 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-bromofuran-2-yl)methylidene]-4,4,4-trifluorobutanal is sourced from PubChem (CID 130182534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).