bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid

C22H20F8N2O4 — CID 175070017

IUPACbis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid
SMILESFc1cc(C(F)C2CNC2)cc(F)c1F.Fc1cc(C(F)C2CNC2)cc(F)c1F.O=C(O)C(=O)O
InChIInChI=1S/2C10H9F4N.C2H2O4/c2*11-7-1-5(2-8(12)10(7)14)9(13)6-3-15-4-6;3-1(4)2(5)6/h2*1-2,6,9,15H,3-4H2;(H,3,4)(H,5,6)
InChIKeyUWHDVTMVYLAWBT-UHFFFAOYSA-N
MW528.40 g/mol
LogP3.82
Rot. Bonds4

About bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid

bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid (PubChem CID 175070017) has the molecular formula C22H20F8N2O4 and a molecular weight of 528.40 g/mol. Its IUPAC name is bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid.

Molecular Properties

Compound Namebis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid
PubChem CID175070017
Molecular FormulaC22H20F8N2O4
Molecular Weight528.40 g/mol
Exact Mass528.13
IUPAC Namebis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid
SMILESFc1cc(C(F)C2CNC2)cc(F)c1F.Fc1cc(C(F)C2CNC2)cc(F)c1F.O=C(O)C(=O)O
InChIInChI=1S/2C10H9F4N.C2H2O4/c2*11-7-1-5(2-8(12)10(7)14)9(13)6-3-15-4-6;3-1(4)2(5)6/h2*1-2,6,9,15H,3-4H2;(H,3,4)(H,5,6)
InChIKeyUWHDVTMVYLAWBT-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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid?
The IUPAC name of bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid (CID 175070017) is bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid.
What is the SMILES notation for bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid?
The canonical SMILES for bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid is Fc1cc(C(F)C2CNC2)cc(F)c1F.Fc1cc(C(F)C2CNC2)cc(F)c1F.O=C(O)C(=O)O.
What is the InChIKey of bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid?
The InChIKey is UWHDVTMVYLAWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9F4N.C2H2O4/c2*11-7-1-5(2-8(12)10(7)14)9(13)6-3-15-4-6;3-1(4)2(5)6/h2*1-2,6,9,15H,3-4H2;(H,3,4)(H,5,6).
What are the key properties of bis(3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid?
bis(3-[fluoro-(3,4,5-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-(3,4,5-trifluorophenyl)methyl]azetidine);oxalic acid is sourced from PubChem (CID 175070017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).