2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione

C15H9BrF3NO3 — CID 91896567

IUPAC2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
SMILESO=C(c1ccco1)C(/C=N/c1ccc(Br)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H9BrF3NO3/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,11H/b20-8+
InChIKeyGVUREZTYQGTEBD-DNTJNYDQSA-N
MW388.14 g/mol
LogP4.37
Rot. Bonds5

About 2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione

2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione (PubChem CID 91896567) has the molecular formula C15H9BrF3NO3 and a molecular weight of 388.14 g/mol. Its IUPAC name is 2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
PubChem CID91896567
Molecular FormulaC15H9BrF3NO3
Molecular Weight388.14 g/mol
Exact Mass386.97
IUPAC Name2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione
SMILESO=C(c1ccco1)C(/C=N/c1ccc(Br)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H9BrF3NO3/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,11H/b20-8+
InChIKeyGVUREZTYQGTEBD-DNTJNYDQSA-N
XLogP4.37
TPSA59.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.14
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione?
The IUPAC name of 2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione (CID 91896567) is 2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione.
What is the SMILES notation for 2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione?
The canonical SMILES for 2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione is O=C(c1ccco1)C(/C=N/c1ccc(Br)cc1)C(=O)C(F)(F)F.
What is the InChIKey of 2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione?
The InChIKey is GVUREZTYQGTEBD-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H9BrF3NO3/c16-9-3-5-10(6-4-9)20-8-11(14(22)15(17,18)19)13(21)12-2-1-7-23-12/h1-8,11H/b20-8+.
What are the key properties of 2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione?
2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione has a molecular weight of 388.14 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)iminomethyl]-4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione is sourced from PubChem (CID 91896567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).