bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid

C22H20F8N2O4 — CID 175070522

IUPACbis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid
SMILESFc1cc(F)c(C(F)C2CNC2)c(F)c1.Fc1cc(F)c(C(F)C2CNC2)c(F)c1.O=C(O)C(=O)O
InChIInChI=1S/2C10H9F4N.C2H2O4/c2*11-6-1-7(12)9(8(13)2-6)10(14)5-3-15-4-5;3-1(4)2(5)6/h2*1-2,5,10,15H,3-4H2;(H,3,4)(H,5,6)
InChIKeyUPBUBQMVUPQRJY-UHFFFAOYSA-N
MW528.40 g/mol
LogP3.82
Rot. Bonds4

About bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid

bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid (PubChem CID 175070522) has the molecular formula C22H20F8N2O4 and a molecular weight of 528.40 g/mol. Its IUPAC name is bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid.

Molecular Properties

Compound Namebis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid
PubChem CID175070522
Molecular FormulaC22H20F8N2O4
Molecular Weight528.40 g/mol
Exact Mass528.13
IUPAC Namebis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid
SMILESFc1cc(F)c(C(F)C2CNC2)c(F)c1.Fc1cc(F)c(C(F)C2CNC2)c(F)c1.O=C(O)C(=O)O
InChIInChI=1S/2C10H9F4N.C2H2O4/c2*11-6-1-7(12)9(8(13)2-6)10(14)5-3-15-4-5;3-1(4)2(5)6/h2*1-2,5,10,15H,3-4H2;(H,3,4)(H,5,6)
InChIKeyUPBUBQMVUPQRJY-UHFFFAOYSA-N
XLogP3.82
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[(2,6-Difluorophenyl)-fluoromethyl]azetidine;oxalic acid
CID 122704830
3-[(2,5-Difluorophenyl)-fluoromethyl]azetidine;oxalic acid
CID 122704836
3-[Fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidine;oxalic acid
CID 122704839
3-[Fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid
CID 122704868

Frequently Asked Questions

What is the IUPAC name of bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid?
The IUPAC name of bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid (CID 175070522) is bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid.
What is the SMILES notation for bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid?
The canonical SMILES for bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid is Fc1cc(F)c(C(F)C2CNC2)c(F)c1.Fc1cc(F)c(C(F)C2CNC2)c(F)c1.O=C(O)C(=O)O.
What is the InChIKey of bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid?
The InChIKey is UPBUBQMVUPQRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9F4N.C2H2O4/c2*11-6-1-7(12)9(8(13)2-6)10(14)5-3-15-4-5;3-1(4)2(5)6/h2*1-2,5,10,15H,3-4H2;(H,3,4)(H,5,6).
What are the key properties of bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid?
bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid has a molecular weight of 528.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidine);oxalic acid is sourced from PubChem (CID 175070522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).