3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid

C12H11F4NO4 — CID 122704868

IUPAC3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid
SMILESFc1cc(F)c(F)c(C(F)C2CNC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C10H9F4N.C2H2O4/c11-6-1-7(10(14)8(12)2-6)9(13)5-3-15-4-5;3-1(4)2(5)6/h1-2,5,9,15H,3-4H2;(H,3,4)(H,5,6)
InChIKeyRVAVUFJOSKNPCC-UHFFFAOYSA-N
MW309.22 g/mol
LogP1.49
Rot. Bonds2

About 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid

3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid (PubChem CID 122704868) has the molecular formula C12H11F4NO4 and a molecular weight of 309.22 g/mol. Its IUPAC name is 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid.

Molecular Properties

Compound Name3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid
PubChem CID122704868
Molecular FormulaC12H11F4NO4
Molecular Weight309.22 g/mol
Exact Mass309.06
IUPAC Name3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid
SMILESFc1cc(F)c(F)c(C(F)C2CNC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C10H9F4N.C2H2O4/c11-6-1-7(10(14)8(12)2-6)9(13)5-3-15-4-5;3-1(4)2(5)6/h1-2,5,9,15H,3-4H2;(H,3,4)(H,5,6)
InChIKeyRVAVUFJOSKNPCC-UHFFFAOYSA-N
XLogP1.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid?
The IUPAC name of 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid (CID 122704868) is 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid.
What is the SMILES notation for 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid?
The canonical SMILES for 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid is Fc1cc(F)c(F)c(C(F)C2CNC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid?
The InChIKey is RVAVUFJOSKNPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N.C2H2O4/c11-6-1-7(10(14)8(12)2-6)9(13)5-3-15-4-5;3-1(4)2(5)6/h1-2,5,9,15H,3-4H2;(H,3,4)(H,5,6).
What are the key properties of 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid?
3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid has a molecular weight of 309.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine;oxalic acid is sourced from PubChem (CID 122704868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).