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

C12H8ClF3N2O2 — CID 177168017

IUPAC1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)c2)C1=O
InChIInChI=1S/C12H8ClF3N2O2/c1-6-4-10(19)18(11(6)20)17-7-2-3-8(9(13)5-7)12(14,15)16/h2-5,17H,1H3
InChIKeyKIZMICUCLSPESK-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.00
Rot. Bonds2

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

1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione (PubChem CID 177168017) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione
PubChem CID177168017
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)c2)C1=O
InChIInChI=1S/C12H8ClF3N2O2/c1-6-4-10(19)18(11(6)20)17-7-2-3-8(9(13)5-7)12(14,15)16/h2-5,17H,1H3
InChIKeyKIZMICUCLSPESK-UHFFFAOYSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.00
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-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione (CID 177168017) is 1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)c2)C1=O.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione?
The InChIKey is KIZMICUCLSPESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-6-4-10(19)18(11(6)20)17-7-2-3-8(9(13)5-7)12(14,15)16/h2-5,17H,1H3.
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione?
1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione has a molecular weight of 304.66 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)anilino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 177168017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).