bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate

C22H18F6N2O4 — CID 135339016

IUPACbis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
SMILESO=C(ON1CC(C(F)c2c(F)cccc2F)C1)C(=O)ON1CC(C(F)c2c(F)cccc2F)C1
InChIInChI=1S/C22H18F6N2O4/c23-13-3-1-4-14(24)17(13)19(27)11-7-29(8-11)33-21(31)22(32)34-30-9-12(10-30)20(28)18-15(25)5-2-6-16(18)26/h1-6,11-12,19-20H,7-10H2
InChIKeyDPHUMNMXMZXCHX-UHFFFAOYSA-N
MW488.38 g/mol
LogP3.74
Rot. Bonds6

About bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate

bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate (PubChem CID 135339016) has the molecular formula C22H18F6N2O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate.

Molecular Properties

Compound Namebis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
PubChem CID135339016
Molecular FormulaC22H18F6N2O4
Molecular Weight488.38 g/mol
Exact Mass488.12
IUPAC Namebis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
SMILESO=C(ON1CC(C(F)c2c(F)cccc2F)C1)C(=O)ON1CC(C(F)c2c(F)cccc2F)C1
InChIInChI=1S/C22H18F6N2O4/c23-13-3-1-4-14(24)17(13)19(27)11-7-29(8-11)33-21(31)22(32)34-30-9-12(10-30)20(28)18-15(25)5-2-6-16(18)26/h1-6,11-12,19-20H,7-10H2
InChIKeyDPHUMNMXMZXCHX-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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Frequently Asked Questions

What is the IUPAC name of bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate?
The IUPAC name of bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate (CID 135339016) is bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate.
What is the SMILES notation for bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate?
The canonical SMILES for bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate is O=C(ON1CC(C(F)c2c(F)cccc2F)C1)C(=O)ON1CC(C(F)c2c(F)cccc2F)C1.
What is the InChIKey of bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate?
The InChIKey is DPHUMNMXMZXCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O4/c23-13-3-1-4-14(24)17(13)19(27)11-7-29(8-11)33-21(31)22(32)34-30-9-12(10-30)20(28)18-15(25)5-2-6-16(18)26/h1-6,11-12,19-20H,7-10H2.
What are the key properties of bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate?
bis[3-[(2,6-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-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate is sourced from PubChem (CID 135339016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).