1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one

C12H12F2INO2 — CID 54405247

IUPAC1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one
SMILESCc1ccc(N2CCC(I)C2=O)cc1OC(F)F
InChIInChI=1S/C12H12F2INO2/c1-7-2-3-8(6-10(7)18-12(13)14)16-5-4-9(15)11(16)17/h2-3,6,9,12H,4-5H2,1H3
InChIKeyVQFYJGQJOFVPNB-UHFFFAOYSA-N
MW367.13 g/mol
LogP3.14
Rot. Bonds3

About 1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one

1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one (PubChem CID 54405247) has the molecular formula C12H12F2INO2 and a molecular weight of 367.13 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one
PubChem CID54405247
Molecular FormulaC12H12F2INO2
Molecular Weight367.13 g/mol
Exact Mass366.99
IUPAC Name1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one
SMILESCc1ccc(N2CCC(I)C2=O)cc1OC(F)F
InChIInChI=1S/C12H12F2INO2/c1-7-2-3-8(6-10(7)18-12(13)14)16-5-4-9(15)11(16)17/h2-3,6,9,12H,4-5H2,1H3
InChIKeyVQFYJGQJOFVPNB-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.13
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one?
The IUPAC name of 1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one (CID 54405247) is 1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one is Cc1ccc(N2CCC(I)C2=O)cc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one?
The InChIKey is VQFYJGQJOFVPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2INO2/c1-7-2-3-8(6-10(7)18-12(13)14)16-5-4-9(15)11(16)17/h2-3,6,9,12H,4-5H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one?
1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one has a molecular weight of 367.13 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one is sourced from PubChem (CID 54405247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).