2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione

C18H13BrFNO2 — CID 58229846

IUPAC2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(Br)cc2)CC(F)C1
InChIInChI=1S/C18H13BrFNO2/c19-12-7-5-11(6-8-12)18(9-13(20)10-18)21-16(22)14-3-1-2-4-15(14)17(21)23/h1-8,13H,9-10H2
InChIKeyJYMHDPLMJCJUIG-UHFFFAOYSA-N
MW374.21 g/mol
LogP4.07
Rot. Bonds2

About 2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione

2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione (PubChem CID 58229846) has the molecular formula C18H13BrFNO2 and a molecular weight of 374.21 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione
PubChem CID58229846
Molecular FormulaC18H13BrFNO2
Molecular Weight374.21 g/mol
Exact Mass373.01
IUPAC Name2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(Br)cc2)CC(F)C1
InChIInChI=1S/C18H13BrFNO2/c19-12-7-5-11(6-8-12)18(9-13(20)10-18)21-16(22)14-3-1-2-4-15(14)17(21)23/h1-8,13H,9-10H2
InChIKeyJYMHDPLMJCJUIG-UHFFFAOYSA-N
XLogP4.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione (CID 58229846) is 2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1(c2ccc(Br)cc2)CC(F)C1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione?
The InChIKey is JYMHDPLMJCJUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO2/c19-12-7-5-11(6-8-12)18(9-13(20)10-18)21-16(22)14-3-1-2-4-15(14)17(21)23/h1-8,13H,9-10H2.
What are the key properties of 2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione?
2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione has a molecular weight of 374.21 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3-fluorocyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58229846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).