1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione

C18H18BrF4NO5 — CID 54007307

IUPAC1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2cc(OCCOCCOCC(F)(F)F)c(Br)cc2F)C1=O
InChIInChI=1S/C18H18BrF4NO5/c1-10-11(2)17(26)24(16(10)25)14-8-15(12(19)7-13(14)20)29-6-5-27-3-4-28-9-18(21,22)23/h7-8H,3-6,9H2,1-2H3
InChIKeyKPUJTFCMZXINFL-UHFFFAOYSA-N
MW484.24 g/mol
LogP3.77
Rot. Bonds9

About 1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione

1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 54007307) has the molecular formula C18H18BrF4NO5 and a molecular weight of 484.24 g/mol. Its IUPAC name is 1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID54007307
Molecular FormulaC18H18BrF4NO5
Molecular Weight484.24 g/mol
Exact Mass483.03
IUPAC Name1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(c2cc(OCCOCCOCC(F)(F)F)c(Br)cc2F)C1=O
InChIInChI=1S/C18H18BrF4NO5/c1-10-11(2)17(26)24(16(10)25)14-8-15(12(19)7-13(14)20)29-6-5-27-3-4-28-9-18(21,22)23/h7-8H,3-6,9H2,1-2H3
InChIKeyKPUJTFCMZXINFL-UHFFFAOYSA-N
XLogP3.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.24
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione (CID 54007307) is 1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(c2cc(OCCOCCOCC(F)(F)F)c(Br)cc2F)C1=O.
What is the InChIKey of 1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is KPUJTFCMZXINFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF4NO5/c1-10-11(2)17(26)24(16(10)25)14-8-15(12(19)7-13(14)20)29-6-5-27-3-4-28-9-18(21,22)23/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione?
1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 484.24 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 54007307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).