2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid

C15H17F4NO2 — CID 122704821

IUPAC2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(C(F)c2cc(F)cc(F)c2F)CN1C(=O)O
InChIInChI=1S/C15H17F4NO2/c1-15(2,3)13-9(6-20(13)14(21)22)11(18)8-4-7(16)5-10(17)12(8)19/h4-5,9,11,13H,6H2,1-3H3,(H,21,22)
InChIKeyBDDULSUZRQVCPM-UHFFFAOYSA-N
MW319.30 g/mol
LogP4.14
Rot. Bonds2

About 2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid

2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid (PubChem CID 122704821) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid
PubChem CID122704821
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Name2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(C(F)c2cc(F)cc(F)c2F)CN1C(=O)O
InChIInChI=1S/C15H17F4NO2/c1-15(2,3)13-9(6-20(13)14(21)22)11(18)8-4-7(16)5-10(17)12(8)19/h4-5,9,11,13H,6H2,1-3H3,(H,21,22)
InChIKeyBDDULSUZRQVCPM-UHFFFAOYSA-N
XLogP4.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid (CID 122704821) is 2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid is CC(C)(C)C1C(C(F)c2cc(F)cc(F)c2F)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid?
The InChIKey is BDDULSUZRQVCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO2/c1-15(2,3)13-9(6-20(13)14(21)22)11(18)8-4-7(16)5-10(17)12(8)19/h4-5,9,11,13H,6H2,1-3H3,(H,21,22).
What are the key properties of 2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid?
2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid has a molecular weight of 319.30 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 122704821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).