5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one

C14H17F2NO — CID 166445605

IUPAC5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one
SMILESCC1(C(C)(C)c2c(F)cccc2F)CCC(=O)N1
InChIInChI=1S/C14H17F2NO/c1-13(2,14(3)8-7-11(18)17-14)12-9(15)5-4-6-10(12)16/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyFOZHQXHLEXPTRY-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.91
Rot. Bonds2

About 5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one

5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one (PubChem CID 166445605) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is 5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one
PubChem CID166445605
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC Name5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one
SMILESCC1(C(C)(C)c2c(F)cccc2F)CCC(=O)N1
InChIInChI=1S/C14H17F2NO/c1-13(2,14(3)8-7-11(18)17-14)12-9(15)5-4-6-10(12)16/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyFOZHQXHLEXPTRY-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one?
The IUPAC name of 5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one (CID 166445605) is 5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one is CC1(C(C)(C)c2c(F)cccc2F)CCC(=O)N1.
What is the InChIKey of 5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one?
The InChIKey is FOZHQXHLEXPTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-13(2,14(3)8-7-11(18)17-14)12-9(15)5-4-6-10(12)16/h4-6H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one?
5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one has a molecular weight of 253.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-difluorophenyl)propan-2-yl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 166445605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).