3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C17H9BrClF3N2O2 — CID 1180929

IUPAC3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9BrClF3N2O2/c18-10-4-6-11(7-5-10)23-14-13(19)15(25)24(16(14)26)12-3-1-2-9(8-12)17(20,21)22/h1-8,23H
InChIKeyWLKVNGRYNDMEHA-UHFFFAOYSA-N
MW445.62 g/mol
LogP4.90
Rot. Bonds3

About 3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 1180929) has the molecular formula C17H9BrClF3N2O2 and a molecular weight of 445.62 g/mol. Its IUPAC name is 3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID1180929
Molecular FormulaC17H9BrClF3N2O2
Molecular Weight445.62 g/mol
Exact Mass443.95
IUPAC Name3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9BrClF3N2O2/c18-10-4-6-11(7-5-10)23-14-13(19)15(25)24(16(14)26)12-3-1-2-9(8-12)17(20,21)22/h1-8,23H
InChIKeyWLKVNGRYNDMEHA-UHFFFAOYSA-N
XLogP4.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 1180929) is 3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is WLKVNGRYNDMEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClF3N2O2/c18-10-4-6-11(7-5-10)23-14-13(19)15(25)24(16(14)26)12-3-1-2-9(8-12)17(20,21)22/h1-8,23H.
What are the key properties of 3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 445.62 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)-4-chloro-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 1180929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).