bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate

C22H18F6N2O4 — CID 135339020

IUPACbis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
SMILESO=C(ON1CC(C(F)c2cc(F)ccc2F)C1)C(=O)ON1CC(C(F)c2cc(F)ccc2F)C1
InChIInChI=1S/C22H18F6N2O4/c23-13-1-3-17(25)15(5-13)19(27)11-7-29(8-11)33-21(31)22(32)34-30-9-12(10-30)20(28)16-6-14(24)2-4-18(16)26/h1-6,11-12,19-20H,7-10H2
InChIKeySXIAOYDOUMWOQC-UHFFFAOYSA-N
MW488.38 g/mol
LogP3.74
Rot. Bonds6

About bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate

bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate (PubChem CID 135339020) has the molecular formula C22H18F6N2O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
PubChem CID135339020
Molecular FormulaC22H18F6N2O4
Molecular Weight488.38 g/mol
Exact Mass488.12
IUPAC Namebis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
SMILESO=C(ON1CC(C(F)c2cc(F)ccc2F)C1)C(=O)ON1CC(C(F)c2cc(F)ccc2F)C1
InChIInChI=1S/C22H18F6N2O4/c23-13-1-3-17(25)15(5-13)19(27)11-7-29(8-11)33-21(31)22(32)34-30-9-12(10-30)20(28)16-6-14(24)2-4-18(16)26/h1-6,11-12,19-20H,7-10H2
InChIKeySXIAOYDOUMWOQC-UHFFFAOYSA-N
XLogP3.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis[3-(4-fluorophenyl)pyrrolidin-1-yl] oxalate
CID 68687373
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-[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-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
CID 135339021
[3-[(4-Fluorophenyl)methyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 172551008
Bis(3-pentyl-3-phenylazetidin-1-yl) oxalate
CID 66988513
Bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid
CID 175070017

Frequently Asked Questions

What is the IUPAC name of bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate?
The IUPAC name of bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate (CID 135339020) is bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate.
What is the SMILES notation for bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate?
The canonical SMILES for bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate is O=C(ON1CC(C(F)c2cc(F)ccc2F)C1)C(=O)ON1CC(C(F)c2cc(F)ccc2F)C1.
What is the InChIKey of bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate?
The InChIKey is SXIAOYDOUMWOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O4/c23-13-1-3-17(25)15(5-13)19(27)11-7-29(8-11)33-21(31)22(32)34-30-9-12(10-30)20(28)16-6-14(24)2-4-18(16)26/h1-6,11-12,19-20H,7-10H2.
What are the key properties of bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate?
bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate has a molecular weight of 488.38 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate is sourced from PubChem (CID 135339020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).