bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate

C22H14F10N2O4 — CID 135339017

IUPACbis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate
SMILESO=C(ON1CC(C(F)c2c(F)c(F)cc(F)c2F)C1)C(=O)ON1CC(C(F)c2c(F)c(F)cc(F)c2F)C1
InChIInChI=1S/C22H14F10N2O4/c23-9-1-10(24)18(30)13(17(9)29)15(27)7-3-33(4-7)37-21(35)22(36)38-34-5-8(6-34)16(28)14-19(31)11(25)2-12(26)20(14)32/h1-2,7-8,15-16H,3-6H2
InChIKeyNXNCDZNVYYDBTH-UHFFFAOYSA-N
MW560.34 g/mol
LogP4.30
Rot. Bonds6

About bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate

bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate (PubChem CID 135339017) has the molecular formula C22H14F10N2O4 and a molecular weight of 560.34 g/mol. Its IUPAC name is bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate
PubChem CID135339017
Molecular FormulaC22H14F10N2O4
Molecular Weight560.34 g/mol
Exact Mass560.08
IUPAC Namebis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate
SMILESO=C(ON1CC(C(F)c2c(F)c(F)cc(F)c2F)C1)C(=O)ON1CC(C(F)c2c(F)c(F)cc(F)c2F)C1
InChIInChI=1S/C22H14F10N2O4/c23-9-1-10(24)18(30)13(17(9)29)15(27)7-3-33(4-7)37-21(35)22(36)38-34-5-8(6-34)16(28)14-19(31)11(25)2-12(26)20(14)32/h1-2,7-8,15-16H,3-6H2
InChIKeyNXNCDZNVYYDBTH-UHFFFAOYSA-N
XLogP4.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.34
LogP ≤ 54.30
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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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-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
CID 134519896
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-[(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-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate?
The IUPAC name of bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate (CID 135339017) is bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate.
What is the SMILES notation for bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate?
The canonical SMILES for bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate is O=C(ON1CC(C(F)c2c(F)c(F)cc(F)c2F)C1)C(=O)ON1CC(C(F)c2c(F)c(F)cc(F)c2F)C1.
What is the InChIKey of bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate?
The InChIKey is NXNCDZNVYYDBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F10N2O4/c23-9-1-10(24)18(30)13(17(9)29)15(27)7-3-33(4-7)37-21(35)22(36)38-34-5-8(6-34)16(28)14-19(31)11(25)2-12(26)20(14)32/h1-2,7-8,15-16H,3-6H2.
What are the key properties of bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate?
bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate has a molecular weight of 560.34 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate is sourced from PubChem (CID 135339017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).