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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Related Compounds

3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one
CID 126782179
4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid
CID 122029563
N-[3-(difluoromethoxy)-4-methylphenyl]cyclopropanecarboxamide
CID 56790840
3-(4-chloro-3-fluoroanilino)pyrrolidin-2-one
CID 126782155
N-[3-(difluoromethoxy)-4-methylphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119786762
N-[3-(difluoromethoxy)-4-methylphenyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119786758
3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one
CID 83006136
methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate
CID 97124059
3-(4-ethoxy-3-fluoroanilino)azepan-2-one
CID 115589008
(3S)-N-[3,4-bis(difluoromethoxy)phenyl]-2-oxopiperidine-3-carboxamide
CID 142869347
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
N-[3-(difluoromethoxy)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119325408

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).