bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate

C22H16F8N2O4 — CID 135339021

IUPACbis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
SMILESO=C(ON1CC(C(F)c2cc(F)cc(F)c2F)C1)C(=O)ON1CC(C(F)c2cc(F)cc(F)c2F)C1
InChIInChI=1S/C22H16F8N2O4/c23-11-1-13(19(29)15(25)3-11)17(27)9-5-31(6-9)35-21(33)22(34)36-32-7-10(8-32)18(28)14-2-12(24)4-16(26)20(14)30/h1-4,9-10,17-18H,5-8H2
InChIKeyLMSJIBFQAWCFEZ-UHFFFAOYSA-N
MW524.36 g/mol
LogP4.02
Rot. Bonds6

About bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate

bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate (PubChem CID 135339021) has the molecular formula C22H16F8N2O4 and a molecular weight of 524.36 g/mol. Its IUPAC name is bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
PubChem CID135339021
Molecular FormulaC22H16F8N2O4
Molecular Weight524.36 g/mol
Exact Mass524.10
IUPAC Namebis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
SMILESO=C(ON1CC(C(F)c2cc(F)cc(F)c2F)C1)C(=O)ON1CC(C(F)c2cc(F)cc(F)c2F)C1
InChIInChI=1S/C22H16F8N2O4/c23-11-1-13(19(29)15(25)3-11)17(27)9-5-31(6-9)35-21(33)22(34)36-32-7-10(8-32)18(28)14-2-12(24)4-16(26)20(14)30/h1-4,9-10,17-18H,5-8H2
InChIKeyLMSJIBFQAWCFEZ-UHFFFAOYSA-N
XLogP4.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate?
The IUPAC name of bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate (CID 135339021) is bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate.
What is the SMILES notation for bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate?
The canonical SMILES for bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate is O=C(ON1CC(C(F)c2cc(F)cc(F)c2F)C1)C(=O)ON1CC(C(F)c2cc(F)cc(F)c2F)C1.
What is the InChIKey of bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate?
The InChIKey is LMSJIBFQAWCFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F8N2O4/c23-11-1-13(19(29)15(25)3-11)17(27)9-5-31(6-9)35-21(33)22(34)36-32-7-10(8-32)18(28)14-2-12(24)4-16(26)20(14)30/h1-4,9-10,17-18H,5-8H2.
What are the key properties of bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate?
bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate has a molecular weight of 524.36 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate is sourced from PubChem (CID 135339021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).