3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione

C13H20F3NO2 — CID 130252259

IUPAC3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCCCC[C@@H](C)C(F)(F)F)C1=O
InChIInChI=1S/C13H20F3NO2/c1-9-8-11(18)17(12(9)19)7-5-3-4-6-10(2)13(14,15)16/h9-10H,3-8H2,1-2H3/t9?,10-/m1/s1
InChIKeyHNMFFQOXZDKFRU-QVDQXJPCSA-N
MW279.30 g/mol
LogP3.14
Rot. Bonds6

About 3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione

3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione (PubChem CID 130252259) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione
PubChem CID130252259
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCCCC[C@@H](C)C(F)(F)F)C1=O
InChIInChI=1S/C13H20F3NO2/c1-9-8-11(18)17(12(9)19)7-5-3-4-6-10(2)13(14,15)16/h9-10H,3-8H2,1-2H3/t9?,10-/m1/s1
InChIKeyHNMFFQOXZDKFRU-QVDQXJPCSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione (CID 130252259) is 3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione is CC1CC(=O)N(CCCCC[C@@H](C)C(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione?
The InChIKey is HNMFFQOXZDKFRU-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-9-8-11(18)17(12(9)19)7-5-3-4-6-10(2)13(14,15)16/h9-10H,3-8H2,1-2H3/t9?,10-/m1/s1.
What are the key properties of 3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione?
3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione has a molecular weight of 279.30 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(6R)-7,7,7-trifluoro-6-methylheptyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 130252259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).