3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one

C12H14F2N2O2 — CID 139010401

IUPAC3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one
SMILESCc1ccc(NC2CCNC2=O)cc1OC(F)F
InChIInChI=1S/C12H14F2N2O2/c1-7-2-3-8(6-10(7)18-12(13)14)16-9-4-5-15-11(9)17/h2-3,6,9,12,16H,4-5H2,1H3,(H,15,17)
InChIKeySPTDVRFEQZPLJQ-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.90
Rot. Bonds4

About 3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one

3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one (PubChem CID 139010401) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one
PubChem CID139010401
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one
SMILESCc1ccc(NC2CCNC2=O)cc1OC(F)F
InChIInChI=1S/C12H14F2N2O2/c1-7-2-3-8(6-10(7)18-12(13)14)16-9-4-5-15-11(9)17/h2-3,6,9,12,16H,4-5H2,1H3,(H,15,17)
InChIKeySPTDVRFEQZPLJQ-UHFFFAOYSA-N
XLogP1.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one?
The IUPAC name of 3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one (CID 139010401) is 3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one is Cc1ccc(NC2CCNC2=O)cc1OC(F)F.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one?
The InChIKey is SPTDVRFEQZPLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-7-2-3-8(6-10(7)18-12(13)14)16-9-4-5-15-11(9)17/h2-3,6,9,12,16H,4-5H2,1H3,(H,15,17).
What are the key properties of 3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one?
3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one has a molecular weight of 256.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one is sourced from PubChem (CID 139010401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).