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

C13H10ClF3N2O2 — CID 168753757

IUPAC1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(C(F)(F)F)ccc2Cl)C1=O
InChIInChI=1S/C13H10ClF3N2O2/c1-6-7(2)12(21)19(11(6)20)18-10-5-8(13(15,16)17)3-4-9(10)14/h3-5,18H,1-2H3
InChIKeyULPAWQWAWCFKAK-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.39
Rot. Bonds2

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

1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 168753757) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione
PubChem CID168753757
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(C(F)(F)F)ccc2Cl)C1=O
InChIInChI=1S/C13H10ClF3N2O2/c1-6-7(2)12(21)19(11(6)20)18-10-5-8(13(15,16)17)3-4-9(10)14/h3-5,18H,1-2H3
InChIKeyULPAWQWAWCFKAK-UHFFFAOYSA-N
XLogP3.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.39
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 1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione (CID 168753757) is 1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Nc2cc(C(F)(F)F)ccc2Cl)C1=O.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is ULPAWQWAWCFKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c1-6-7(2)12(21)19(11(6)20)18-10-5-8(13(15,16)17)3-4-9(10)14/h3-5,18H,1-2H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione?
1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 318.68 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 168753757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).