3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione

C15H21F6NO3 — CID 145105247

IUPAC3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione
SMILESCC(C)(C)C1C(=O)N(C(O)(C(F)(F)F)C(F)(F)F)C(=O)C1C(C)(C)C
InChIInChI=1S/C15H21F6NO3/c1-11(2,3)7-8(12(4,5)6)10(24)22(9(7)23)13(25,14(16,17)18)15(19,20)21/h7-8,25H,1-6H3
InChIKeyQJHHMJPWOJTWKL-UHFFFAOYSA-N
MW377.33 g/mol
LogP3.49
Rot. Bonds1

About 3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione

3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione (PubChem CID 145105247) has the molecular formula C15H21F6NO3 and a molecular weight of 377.33 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione
PubChem CID145105247
Molecular FormulaC15H21F6NO3
Molecular Weight377.33 g/mol
Exact Mass377.14
IUPAC Name3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione
SMILESCC(C)(C)C1C(=O)N(C(O)(C(F)(F)F)C(F)(F)F)C(=O)C1C(C)(C)C
InChIInChI=1S/C15H21F6NO3/c1-11(2,3)7-8(12(4,5)6)10(24)22(9(7)23)13(25,14(16,17)18)15(19,20)21/h7-8,25H,1-6H3
InChIKeyQJHHMJPWOJTWKL-UHFFFAOYSA-N
XLogP3.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 53.49
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 3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione (CID 145105247) is 3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione is CC(C)(C)C1C(=O)N(C(O)(C(F)(F)F)C(F)(F)F)C(=O)C1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione?
The InChIKey is QJHHMJPWOJTWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F6NO3/c1-11(2,3)7-8(12(4,5)6)10(24)22(9(7)23)13(25,14(16,17)18)15(19,20)21/h7-8,25H,1-6H3.
What are the key properties of 3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione?
3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione has a molecular weight of 377.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 145105247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).