3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one

C9H11F6NO — CID 150460401

IUPAC3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(C(F)(F)C(F)CC(F)(F)F)C1=O
InChIInChI=1S/C9H11F6NO/c1-16-3-2-5(7(16)17)9(14,15)6(10)4-8(11,12)13/h5-6H,2-4H2,1H3
InChIKeyHPQYAQJCGZIFSP-UHFFFAOYSA-N
MW263.18 g/mol
LogP2.39
Rot. Bonds3

About 3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one

3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one (PubChem CID 150460401) has the molecular formula C9H11F6NO and a molecular weight of 263.18 g/mol. Its IUPAC name is 3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one
PubChem CID150460401
Molecular FormulaC9H11F6NO
Molecular Weight263.18 g/mol
Exact Mass263.07
IUPAC Name3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(C(F)(F)C(F)CC(F)(F)F)C1=O
InChIInChI=1S/C9H11F6NO/c1-16-3-2-5(7(16)17)9(14,15)6(10)4-8(11,12)13/h5-6H,2-4H2,1H3
InChIKeyHPQYAQJCGZIFSP-UHFFFAOYSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one (CID 150460401) is 3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one is CN1CCC(C(F)(F)C(F)CC(F)(F)F)C1=O.
What is the InChIKey of 3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one?
The InChIKey is HPQYAQJCGZIFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO/c1-16-3-2-5(7(16)17)9(14,15)6(10)4-8(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of 3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one?
3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one has a molecular weight of 263.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,4,4,4-hexafluorobutyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 150460401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).