bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate

C24H20F6N2O4 — CID 135339019

IUPACbis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)ON1CC(C(F)c2cc(F)cc(F)c2)C1)ON1CC(C(F)c2cc(F)cc(F)c2)C1
InChIInChI=1S/C24H20F6N2O4/c25-17-3-13(4-18(26)7-17)23(29)15-9-31(10-15)35-21(33)1-2-22(34)36-32-11-16(12-32)24(30)14-5-19(27)8-20(28)6-14/h1-8,15-16,23-24H,9-12H2/b2-1+
InChIKeyIPDQVTOUJYGMNT-OWOJBTEDSA-N
MW514.42 g/mol
LogP4.30
Rot. Bonds8

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

bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate (PubChem CID 135339019) has the molecular formula C24H20F6N2O4 and a molecular weight of 514.42 g/mol. Its IUPAC name is bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate
PubChem CID135339019
Molecular FormulaC24H20F6N2O4
Molecular Weight514.42 g/mol
Exact Mass514.13
IUPAC Namebis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)ON1CC(C(F)c2cc(F)cc(F)c2)C1)ON1CC(C(F)c2cc(F)cc(F)c2)C1
InChIInChI=1S/C24H20F6N2O4/c25-17-3-13(4-18(26)7-17)23(29)15-9-31(10-15)35-21(33)1-2-22(34)36-32-11-16(12-32)24(30)14-5-19(27)8-20(28)6-14/h1-8,15-16,23-24H,9-12H2/b2-1+
InChIKeyIPDQVTOUJYGMNT-OWOJBTEDSA-N
XLogP4.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate
CID 135339017
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-phenylazetidin-1-yl) oxalate
CID 156026320

Frequently Asked Questions

What is the IUPAC name of bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate?
The IUPAC name of bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate (CID 135339019) is bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate is O=C(/C=C/C(=O)ON1CC(C(F)c2cc(F)cc(F)c2)C1)ON1CC(C(F)c2cc(F)cc(F)c2)C1.
What is the InChIKey of bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate?
The InChIKey is IPDQVTOUJYGMNT-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H20F6N2O4/c25-17-3-13(4-18(26)7-17)23(29)15-9-31(10-15)35-21(33)1-2-22(34)36-32-11-16(12-32)24(30)14-5-19(27)8-20(28)6-14/h1-8,15-16,23-24H,9-12H2/b2-1+.
What are the key properties of bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate?
bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate has a molecular weight of 514.42 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[(3,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] (E)-but-2-enedioate is sourced from PubChem (CID 135339019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).