bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate

C22H16F8N2O4 — CID 134519896

IUPACbis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
SMILESO=C(ON1CC(C(F)c2cc(F)c(F)c(F)c2)C1)C(=O)ON1CC(C(F)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C22H16F8N2O4/c23-13-1-9(2-14(24)19(13)29)17(27)11-5-31(6-11)35-21(33)22(34)36-32-7-12(8-32)18(28)10-3-15(25)20(30)16(26)4-10/h1-4,11-12,17-18H,5-8H2
InChIKeyXPBKLDYBWJPFQE-UHFFFAOYSA-N
MW524.36 g/mol
LogP4.02
Rot. Bonds6

About bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate

bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate (PubChem CID 134519896) has the molecular formula C22H16F8N2O4 and a molecular weight of 524.36 g/mol. Its IUPAC name is bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
PubChem CID134519896
Molecular FormulaC22H16F8N2O4
Molecular Weight524.36 g/mol
Exact Mass524.10
IUPAC Namebis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
SMILESO=C(ON1CC(C(F)c2cc(F)c(F)c(F)c2)C1)C(=O)ON1CC(C(F)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C22H16F8N2O4/c23-13-1-9(2-14(24)19(13)29)17(27)11-5-31(6-11)35-21(33)22(34)36-32-7-12(8-32)18(28)10-3-15(25)20(30)16(26)4-10/h1-4,11-12,17-18H,5-8H2
InChIKeyXPBKLDYBWJPFQE-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_2', 'substructure': 'N/A'}

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Related Compounds

Bis[3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidin-1-yl] oxalate
CID 134519887
Bis[3-[(2,4-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
CID 134519893
Bis[3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidin-1-yl] oxalate
CID 134519903
Bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
CID 135339016
Bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate
CID 135339017
bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate
CID 135339019
Bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
CID 135339020
Bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
CID 135339021
Bis(3-pentyl-3-phenylazetidin-1-yl) oxalate
CID 66988513
Bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid
CID 175070017
Bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid
CID 175070522
Bis(3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine);oxalic acid
CID 175070585

Frequently Asked Questions

What is the IUPAC name of bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate?
The IUPAC name of bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate (CID 134519896) is bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate.
What is the SMILES notation for bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate?
The canonical SMILES for bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate is O=C(ON1CC(C(F)c2cc(F)c(F)c(F)c2)C1)C(=O)ON1CC(C(F)c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate?
The InChIKey is XPBKLDYBWJPFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F8N2O4/c23-13-1-9(2-14(24)19(13)29)17(27)11-5-31(6-11)35-21(33)22(34)36-32-7-12(8-32)18(28)10-3-15(25)20(30)16(26)4-10/h1-4,11-12,17-18H,5-8H2.
What are the key properties of bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate?
bis[3-[fluoro-(3,4,5-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-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate is sourced from PubChem (CID 134519896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).