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

C15H17F4NO2 — CID 122704823

IUPACtert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)c2cc(F)cc(F)c2F)C1
InChIInChI=1S/C15H17F4NO2/c1-15(2,3)22-14(21)20-6-8(7-20)12(18)10-4-9(16)5-11(17)13(10)19/h4-5,8,12H,6-7H2,1-3H3
InChIKeyWWPZNYMMSPVENN-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.98
Rot. Bonds2

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

tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate (PubChem CID 122704823) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate
PubChem CID122704823
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Nametert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)c2cc(F)cc(F)c2F)C1
InChIInChI=1S/C15H17F4NO2/c1-15(2,3)22-14(21)20-6-8(7-20)12(18)10-4-9(16)5-11(17)13(10)19/h4-5,8,12H,6-7H2,1-3H3
InChIKeyWWPZNYMMSPVENN-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_1', 'substructure': 'N/A'}

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

tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl 3-(3-amino-1-fluoropropyl)azetidine-1-carboxylate
CID 105491312
(2S)-2-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 124573048
2-tert-butyl-3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylic acid
CID 122704821
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl (4R)-2-oxo-4-(2,3,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134373620
tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate
CID 168824705
tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
CID 135392721

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate (CID 122704823) is tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)c2cc(F)cc(F)c2F)C1.
What is the InChIKey of tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate?
The InChIKey is WWPZNYMMSPVENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO2/c1-15(2,3)22-14(21)20-6-8(7-20)12(18)10-4-9(16)5-11(17)13(10)19/h4-5,8,12H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[fluoro-(2,3,5-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-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 122704823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).