3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline

C18H15BrF6N2O3 — CID 162228515

IUPAC3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)cc(OC(F)F)c1.O=C1C(Br)CCN1c1cc(F)cc(OC(F)F)c1
InChIInChI=1S/C11H9BrF3NO2.C7H6F3NO/c12-9-1-2-16(10(9)17)7-3-6(13)4-8(5-7)18-11(14)15;8-4-1-5(11)3-6(2-4)12-7(9)10/h3-5,9,11H,1-2H2;1-3,7H,11H2
InChIKeyZVCANXURPVQHBP-UHFFFAOYSA-N
MW501.22 g/mol
LogP4.94
Rot. Bonds5

About 3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline

3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline (PubChem CID 162228515) has the molecular formula C18H15BrF6N2O3 and a molecular weight of 501.22 g/mol. Its IUPAC name is 3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline.

Molecular Properties

Compound Name3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline
PubChem CID162228515
Molecular FormulaC18H15BrF6N2O3
Molecular Weight501.22 g/mol
Exact Mass500.02
IUPAC Name3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)cc(OC(F)F)c1.O=C1C(Br)CCN1c1cc(F)cc(OC(F)F)c1
InChIInChI=1S/C11H9BrF3NO2.C7H6F3NO/c12-9-1-2-16(10(9)17)7-3-6(13)4-8(5-7)18-11(14)15;8-4-1-5(11)3-6(2-4)12-7(9)10/h3-5,9,11H,1-2H2;1-3,7H,11H2
InChIKeyZVCANXURPVQHBP-UHFFFAOYSA-N
XLogP4.94
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.22
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline?
The IUPAC name of 3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline (CID 162228515) is 3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline.
What is the SMILES notation for 3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline?
The canonical SMILES for 3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline is Nc1cc(F)cc(OC(F)F)c1.O=C1C(Br)CCN1c1cc(F)cc(OC(F)F)c1.
What is the InChIKey of 3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline?
The InChIKey is ZVCANXURPVQHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2.C7H6F3NO/c12-9-1-2-16(10(9)17)7-3-6(13)4-8(5-7)18-11(14)15;8-4-1-5(11)3-6(2-4)12-7(9)10/h3-5,9,11H,1-2H2;1-3,7H,11H2.
What are the key properties of 3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline?
3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline has a molecular weight of 501.22 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline is sourced from PubChem (CID 162228515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).