3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione

C18H12ClF3N2O2 — CID 1186087

IUPAC3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H12ClF3N2O2/c1-10-5-2-3-8-13(10)24-16(25)14(19)15(17(24)26)23-12-7-4-6-11(9-12)18(20,21)22/h2-9,23H,1H3
InChIKeyXRUMIBHLLDCXQH-UHFFFAOYSA-N
MW380.75 g/mol
LogP4.45
Rot. Bonds3

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

3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (PubChem CID 1186087) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is 3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
PubChem CID1186087
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC Name3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H12ClF3N2O2/c1-10-5-2-3-8-13(10)24-16(25)14(19)15(17(24)26)23-12-7-4-6-11(9-12)18(20,21)22/h2-9,23H,1H3
InChIKeyXRUMIBHLLDCXQH-UHFFFAOYSA-N
XLogP4.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 54.45
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-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione (CID 1186087) is 3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is Cc1ccccc1N1C(=O)C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
The InChIKey is XRUMIBHLLDCXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c1-10-5-2-3-8-13(10)24-16(25)14(19)15(17(24)26)23-12-7-4-6-11(9-12)18(20,21)22/h2-9,23H,1H3.
What are the key properties of 3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione?
3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione has a molecular weight of 380.75 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 1186087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).