1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione

C15H17BrFNO2 — CID 91105633

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione
SMILESCC(C)(C)C1C(=O)CC(=O)N1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H17BrFNO2/c1-15(2,3)14-12(19)7-13(20)18(14)8-9-4-5-11(17)10(16)6-9/h4-6,14H,7-8H2,1-3H3
InChIKeyNRTILMBRLULMHD-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.30
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione

1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione (PubChem CID 91105633) has the molecular formula C15H17BrFNO2 and a molecular weight of 342.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione
PubChem CID91105633
Molecular FormulaC15H17BrFNO2
Molecular Weight342.21 g/mol
Exact Mass341.04
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione
SMILESCC(C)(C)C1C(=O)CC(=O)N1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H17BrFNO2/c1-15(2,3)14-12(19)7-13(20)18(14)8-9-4-5-11(17)10(16)6-9/h4-6,14H,7-8H2,1-3H3
InChIKeyNRTILMBRLULMHD-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione (CID 91105633) is 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione is CC(C)(C)C1C(=O)CC(=O)N1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione?
The InChIKey is NRTILMBRLULMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO2/c1-15(2,3)14-12(19)7-13(20)18(14)8-9-4-5-11(17)10(16)6-9/h4-6,14H,7-8H2,1-3H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione?
1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione has a molecular weight of 342.21 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione is sourced from PubChem (CID 91105633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).