3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one

C15H19F2NO2 — CID 176703300

IUPAC3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Oc2cc(F)cc(F)c2C(C)(C)C)C1=O
InChIInChI=1S/C15H19F2NO2/c1-15(2,3)13-10(17)7-9(16)8-12(13)20-11-5-6-18(4)14(11)19/h7-8,11H,5-6H2,1-4H3
InChIKeyAAQMHITYOOBBSZ-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.87
Rot. Bonds2

About 3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one

3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one (PubChem CID 176703300) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one
PubChem CID176703300
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Oc2cc(F)cc(F)c2C(C)(C)C)C1=O
InChIInChI=1S/C15H19F2NO2/c1-15(2,3)13-10(17)7-9(16)8-12(13)20-11-5-6-18(4)14(11)19/h7-8,11H,5-6H2,1-4H3
InChIKeyAAQMHITYOOBBSZ-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Fluorophenoxy)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2927893
J472KK8M5Z
CID 12002243
4-(1-Ethyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 56659958
4-(1-Butyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 56663423
4-(4,4-Dimethyl-2-oxo-1-pentylpyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 56666849
4-[1-(2-Ethylbutyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56683767
4-[1-(Methoxymethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56670278
4-(1-Hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 56677125
4-[(3R)-1-(2-cyanoethyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56834944
2-(Trifluoromethyl)-4-(1,4,4-trimethyl-2-oxopyrrolidin-3-yl)oxybenzonitrile
CID 56666848
Pyrrolidine, 1-((2,5-dimethylphenoxy)acetyl)-
CID 695849
Pyrrolidine, 1-((2,4-dimethylphenoxy)acetyl)-
CID 876396

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one (CID 176703300) is 3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one is CN1CCC(Oc2cc(F)cc(F)c2C(C)(C)C)C1=O.
What is the InChIKey of 3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one?
The InChIKey is AAQMHITYOOBBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-15(2,3)13-10(17)7-9(16)8-12(13)20-11-5-6-18(4)14(11)19/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one?
3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one has a molecular weight of 283.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-3,5-difluorophenoxy)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 176703300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).