tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate

C15H18F3NO2 — CID 122704810

IUPACtert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)c2cccc(F)c2F)C1
InChIInChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-7-9(8-19)12(17)10-5-4-6-11(16)13(10)18/h4-6,9,12H,7-8H2,1-3H3
InChIKeyBTQWBAOOHMXMJS-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate

tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate (PubChem CID 122704810) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
PubChem CID122704810
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nametert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)c2cccc(F)c2F)C1
InChIInChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-7-9(8-19)12(17)10-5-4-6-11(16)13(10)18/h4-6,9,12H,7-8H2,1-3H3
InChIKeyBTQWBAOOHMXMJS-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
Tert-butyl 3-(4-(trifluoromethyl)phenyl)azetidine-1-carboxylate
CID 146649231
tert-Butyl 3-phenylazetidine-1-carboxylate
CID 15856657
Tert-butyl 3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)azetidine-1-carboxylate
CID 90202778
Tert-butyl 3-(4-(aminomethyl)phenyl)azetidine-1-carboxylate
CID 155821260
Tert-butyl 3-[3-(aminomethyl)phenyl]azetidine-1-carboxylate
CID 176241943
Ethyl 3-(4-fluorophenyl)azepane-1-carboxylate
CID 72717459
1-tert-Butoxycarbonyl-4fluoro-4-[2-(4-fluorophenyl)ethyl]piperidine
CID 10687516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate (CID 122704810) is tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)c2cccc(F)c2F)C1.
What is the InChIKey of tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate?
The InChIKey is BTQWBAOOHMXMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-7-9(8-19)12(17)10-5-4-6-11(16)13(10)18/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate?
tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate is sourced from PubChem (CID 122704810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).