tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate

C15H17F4NO2 — CID 122704824

IUPACtert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C15H17F4NO2/c1-15(2,3)22-14(21)20-6-8(7-20)11(17)9-4-5-10(16)13(19)12(9)18/h4-5,8,11H,6-7H2,1-3H3
InChIKeyJJEZGPYWVMHDES-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate

tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate (PubChem CID 122704824) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate
PubChem CID122704824
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Nametert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C15H17F4NO2/c1-15(2,3)22-14(21)20-6-8(7-20)11(17)9-4-5-10(16)13(19)12(9)18/h4-5,8,11H,6-7H2,1-3H3
InChIKeyJJEZGPYWVMHDES-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate (CID 122704824) is tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)c2ccc(F)c(F)c2F)C1.
What is the InChIKey of tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate?
The InChIKey is JJEZGPYWVMHDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO2/c1-15(2,3)22-14(21)20-6-8(7-20)11(17)9-4-5-10(16)13(19)12(9)18/h4-5,8,11H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate has a molecular weight of 319.30 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 122704824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).