4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide

C11H9BrF3NO — CID 71534604

IUPAC4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide
SMILESO=C(NC/C=C/C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrF3NO/c12-9-4-2-8(3-5-9)10(17)16-7-1-6-11(13,14)15/h1-6H,7H2,(H,16,17)/b6-1+
InChIKeyRXKBWWWOBJDMCC-LZCJLJQNSA-N
MW308.10 g/mol
LogP3.30
Rot. Bonds3

About 4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide

4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide (PubChem CID 71534604) has the molecular formula C11H9BrF3NO and a molecular weight of 308.10 g/mol. Its IUPAC name is 4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide
PubChem CID71534604
Molecular FormulaC11H9BrF3NO
Molecular Weight308.10 g/mol
Exact Mass306.98
IUPAC Name4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide
SMILESO=C(NC/C=C/C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrF3NO/c12-9-4-2-8(3-5-9)10(17)16-7-1-6-11(13,14)15/h1-6H,7H2,(H,16,17)/b6-1+
InChIKeyRXKBWWWOBJDMCC-LZCJLJQNSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide?
The IUPAC name of 4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide (CID 71534604) is 4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide is O=C(NC/C=C/C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide?
The InChIKey is RXKBWWWOBJDMCC-LZCJLJQNSA-N. The full InChI is InChI=1S/C11H9BrF3NO/c12-9-4-2-8(3-5-9)10(17)16-7-1-6-11(13,14)15/h1-6H,7H2,(H,16,17)/b6-1+.
What are the key properties of 4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide?
4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide has a molecular weight of 308.10 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-4,4,4-trifluorobut-2-enyl]benzamide is sourced from PubChem (CID 71534604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).