3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione

C12H11F3N2O2S — CID 43638485

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Sc2ccc(C(F)(F)F)cc2N)C1=O
InChIInChI=1S/C12H11F3N2O2S/c1-17-10(18)5-9(11(17)19)20-8-3-2-6(4-7(8)16)12(13,14)15/h2-4,9H,5,16H2,1H3
InChIKeyNIMCJZHCPRLRPW-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.14
Rot. Bonds2

About 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione (PubChem CID 43638485) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione
PubChem CID43638485
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Sc2ccc(C(F)(F)F)cc2N)C1=O
InChIInChI=1S/C12H11F3N2O2S/c1-17-10(18)5-9(11(17)19)20-8-3-2-6(4-7(8)16)12(13,14)15/h2-4,9H,5,16H2,1H3
InChIKeyNIMCJZHCPRLRPW-UHFFFAOYSA-N
XLogP2.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione (CID 43638485) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(Sc2ccc(C(F)(F)F)cc2N)C1=O.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione?
The InChIKey is NIMCJZHCPRLRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c1-17-10(18)5-9(11(17)19)20-8-3-2-6(4-7(8)16)12(13,14)15/h2-4,9H,5,16H2,1H3.
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione has a molecular weight of 304.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).