3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide

C14H12BrFN2O3 — CID 77109826

IUPAC3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide
SMILESO=C(C=Cc1cc(Br)ccc1F)NC1CCC(=O)NC1=O
InChIInChI=1S/C14H12BrFN2O3/c15-9-2-3-10(16)8(7-9)1-5-12(19)17-11-4-6-13(20)18-14(11)21/h1-3,5,7,11H,4,6H2,(H,17,19)(H,18,20,21)
InChIKeyJRTNIALHFPGGAA-UHFFFAOYSA-N
MW355.16 g/mol
LogP1.52
Rot. Bonds3

About 3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide

3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide (PubChem CID 77109826) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide
PubChem CID77109826
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide
SMILESO=C(C=Cc1cc(Br)ccc1F)NC1CCC(=O)NC1=O
InChIInChI=1S/C14H12BrFN2O3/c15-9-2-3-10(16)8(7-9)1-5-12(19)17-11-4-6-13(20)18-14(11)21/h1-3,5,7,11H,4,6H2,(H,17,19)(H,18,20,21)
InChIKeyJRTNIALHFPGGAA-UHFFFAOYSA-N
XLogP1.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide (CID 77109826) is 3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide is O=C(C=Cc1cc(Br)ccc1F)NC1CCC(=O)NC1=O.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide?
The InChIKey is JRTNIALHFPGGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c15-9-2-3-10(16)8(7-9)1-5-12(19)17-11-4-6-13(20)18-14(11)21/h1-3,5,7,11H,4,6H2,(H,17,19)(H,18,20,21).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide?
3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide has a molecular weight of 355.16 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide is sourced from PubChem (CID 77109826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).