[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate

C14H15F2NO2 — CID 176887706

IUPAC[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate
SMILESO=C(OC1CC(N2CC(F)(F)C2)C1)c1ccccc1
InChIInChI=1S/C14H15F2NO2/c15-14(16)8-17(9-14)11-6-12(7-11)19-13(18)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyRADJXZDNSHYQMC-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.33
Rot. Bonds3

About [3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate

[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate (PubChem CID 176887706) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is [3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate.

Molecular Properties

Compound Name[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate
PubChem CID176887706
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate
SMILESO=C(OC1CC(N2CC(F)(F)C2)C1)c1ccccc1
InChIInChI=1S/C14H15F2NO2/c15-14(16)8-17(9-14)11-6-12(7-11)19-13(18)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyRADJXZDNSHYQMC-UHFFFAOYSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 15102359
[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 58035468
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(1-cyclobutylpiperidin-4-yl) benzoate
CID 174573868
[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 57391664
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663
[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
CID 168761875
[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
CID 59834848
2-[(1S,2S,4S)-4-benzoyloxy-2-hydroxycyclopentyl]acetic acid
CID 22795466
(4-methoxycyclohexyl) benzoate
CID 101493670
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate?
The IUPAC name of [3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate (CID 176887706) is [3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate.
What is the SMILES notation for [3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate?
The canonical SMILES for [3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate is O=C(OC1CC(N2CC(F)(F)C2)C1)c1ccccc1.
What is the InChIKey of [3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate?
The InChIKey is RADJXZDNSHYQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c15-14(16)8-17(9-14)11-6-12(7-11)19-13(18)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2.
What are the key properties of [3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate?
[3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate has a molecular weight of 267.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-difluoroazetidin-1-yl)cyclobutyl] benzoate is sourced from PubChem (CID 176887706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).