3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione

C12H11F3N2O2S — CID 142623292

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione
SMILESNc1cc(C(F)(F)F)ccc1SC1CCC(=O)NC1=O
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)6-1-2-8(7(16)5-6)20-9-3-4-10(18)17-11(9)19/h1-2,5,9H,3-4,16H2,(H,17,18,19)
InChIKeySPAMKKYHVKAYRC-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.18
Rot. Bonds2

About 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione (PubChem CID 142623292) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione
PubChem CID142623292
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione
SMILESNc1cc(C(F)(F)F)ccc1SC1CCC(=O)NC1=O
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)6-1-2-8(7(16)5-6)20-9-3-4-10(18)17-11(9)19/h1-2,5,9H,3-4,16H2,(H,17,18,19)
InChIKeySPAMKKYHVKAYRC-UHFFFAOYSA-N
XLogP2.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
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]sulfanylpiperidine-2,6-dione?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione (CID 142623292) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione is Nc1cc(C(F)(F)F)ccc1SC1CCC(=O)NC1=O.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione?
The InChIKey is SPAMKKYHVKAYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c13-12(14,15)6-1-2-8(7(16)5-6)20-9-3-4-10(18)17-11(9)19/h1-2,5,9H,3-4,16H2,(H,17,18,19).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione has a molecular weight of 304.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione is sourced from PubChem (CID 142623292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).