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

C14H10F6N2O2 — CID 59840816

IUPAC1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H10F6N2O2/c1-6-7(2)12(24)22(11(6)23)21-10-4-8(13(15,16)17)3-9(5-10)14(18,19)20/h3-5,21H,1-2H3
InChIKeyLSAYLXLTQNOOBI-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.76
Rot. Bonds2

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

1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 59840816) has the molecular formula C14H10F6N2O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione
PubChem CID59840816
Molecular FormulaC14H10F6N2O2
Molecular Weight352.23 g/mol
Exact Mass352.06
IUPAC Name1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H10F6N2O2/c1-6-7(2)12(24)22(11(6)23)21-10-4-8(13(15,16)17)3-9(5-10)14(18,19)20/h3-5,21H,1-2H3
InChIKeyLSAYLXLTQNOOBI-UHFFFAOYSA-N
XLogP3.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.76
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-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione (CID 59840816) is 1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is LSAYLXLTQNOOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O2/c1-6-7(2)12(24)22(11(6)23)21-10-4-8(13(15,16)17)3-9(5-10)14(18,19)20/h3-5,21H,1-2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione?
1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 352.23 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)anilino]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 59840816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).