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

C19H14ClF3N2O2 — CID 1180927

IUPAC3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCCN(C1=C(Cl)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O)c1ccccc1
InChIInChI=1S/C19H14ClF3N2O2/c1-2-24(13-8-4-3-5-9-13)16-15(20)17(26)25(18(16)27)14-10-6-7-12(11-14)19(21,22)23/h3-11H,2H2,1H3
InChIKeyKHJKORGYKCYYFZ-UHFFFAOYSA-N
MW394.78 g/mol
LogP4.56
Rot. Bonds4

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

3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 1180927) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is 3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID1180927
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Name3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCCN(C1=C(Cl)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O)c1ccccc1
InChIInChI=1S/C19H14ClF3N2O2/c1-2-24(13-8-4-3-5-9-13)16-15(20)17(26)25(18(16)27)14-10-6-7-12(11-14)19(21,22)23/h3-11H,2H2,1H3
InChIKeyKHJKORGYKCYYFZ-UHFFFAOYSA-N
XLogP4.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 54.56
H-Bond Donors ≤ 50
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-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 1180927) is 3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is CCN(C1=C(Cl)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O)c1ccccc1.
What is the InChIKey of 3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is KHJKORGYKCYYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c1-2-24(13-8-4-3-5-9-13)16-15(20)17(26)25(18(16)27)14-10-6-7-12(11-14)19(21,22)23/h3-11H,2H2,1H3.
What are the key properties of 3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 394.78 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(N-ethylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 1180927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).