4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one

C11H12F2N2O2 — CID 53417791

IUPAC4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one
SMILESNc1ccc(C2CNC(=O)C2)cc1OC(F)F
InChIInChI=1S/C11H12F2N2O2/c12-11(13)17-9-3-6(1-2-8(9)14)7-4-10(16)15-5-7/h1-3,7,11H,4-5,14H2,(H,15,16)
InChIKeyMSSIRVQGDSCTPE-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.47
Rot. Bonds3

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

4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 53417791) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID53417791
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one
SMILESNc1ccc(C2CNC(=O)C2)cc1OC(F)F
InChIInChI=1S/C11H12F2N2O2/c12-11(13)17-9-3-6(1-2-8(9)14)7-4-10(16)15-5-7/h1-3,7,11H,4-5,14H2,(H,15,16)
InChIKeyMSSIRVQGDSCTPE-UHFFFAOYSA-N
XLogP1.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidin-2-one
CID 11543770
4-(4-amino-3-fluorophenyl)pyrrolidin-2-one
CID 53417800
4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one
CID 23614674
(4S)-4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one
CID 11573521
4-[4-(difluoromethoxy)-3-(furan-3-yloxy)phenyl]pyrrolidin-2-one
CID 87633832
4-(4-amino-3-methylphenyl)pyrrolidin-2-one
CID 53417806
(4S)-4-(4-amino-3-ethylphenyl)pyrrolidin-2-one
CID 124634560
4-[4-amino-3-(trifluoromethoxy)phenyl]piperidin-2-one
CID 53417808
(4S)-4-(3-aminophenyl)pyrrolidin-2-one
CID 86315682
4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
CID 5092
4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one
CID 23345044
4-(4-cyclopropylphenyl)pyrrolidin-2-one
CID 79978170

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one (CID 53417791) is 4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one is Nc1ccc(C2CNC(=O)C2)cc1OC(F)F.
What is the InChIKey of 4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is MSSIRVQGDSCTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-11(13)17-9-3-6(1-2-8(9)14)7-4-10(16)15-5-7/h1-3,7,11H,4-5,14H2,(H,15,16).
What are the key properties of 4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one?
4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 242.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(difluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 53417791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).