1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione

C13H11BrF3N3O2 — CID 52914496

IUPAC1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(N(C)c2ccc(C(F)(F)F)c(Br)n2)C1=O
InChIInChI=1S/C13H11BrF3N3O2/c1-6-7(2)12(22)20(11(6)21)19(3)9-5-4-8(10(14)18-9)13(15,16)17/h4-5H,1-3H3
InChIKeyDICSISNUHFRWAW-UHFFFAOYSA-N
MW378.15 g/mol
LogP2.92
Rot. Bonds2

About 1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione

1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 52914496) has the molecular formula C13H11BrF3N3O2 and a molecular weight of 378.15 g/mol. Its IUPAC name is 1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione
PubChem CID52914496
Molecular FormulaC13H11BrF3N3O2
Molecular Weight378.15 g/mol
Exact Mass377.00
IUPAC Name1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(N(C)c2ccc(C(F)(F)F)c(Br)n2)C1=O
InChIInChI=1S/C13H11BrF3N3O2/c1-6-7(2)12(22)20(11(6)21)19(3)9-5-4-8(10(14)18-9)13(15,16)17/h4-5H,1-3H3
InChIKeyDICSISNUHFRWAW-UHFFFAOYSA-N
XLogP2.92
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione (CID 52914496) is 1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(N(C)c2ccc(C(F)(F)F)c(Br)n2)C1=O.
What is the InChIKey of 1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is DICSISNUHFRWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O2/c1-6-7(2)12(22)20(11(6)21)19(3)9-5-4-8(10(14)18-9)13(15,16)17/h4-5H,1-3H3.
What are the key properties of 1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione?
1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 378.15 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 52914496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).