(3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate

C11H12FNO3 — CID 175921436

IUPAC(3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate
SMILESO=C(OOCC1(F)CNC1)c1ccccc1
InChIInChI=1S/C11H12FNO3/c12-11(6-13-7-11)8-15-16-10(14)9-4-2-1-3-5-9/h1-5,13H,6-8H2
InChIKeyRISYPNSLMXHOCS-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.09
Rot. Bonds4

About (3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate

(3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate (PubChem CID 175921436) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is (3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate.

Molecular Properties

Compound Name(3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate
PubChem CID175921436
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name(3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate
SMILESO=C(OOCC1(F)CNC1)c1ccccc1
InChIInChI=1S/C11H12FNO3/c12-11(6-13-7-11)8-15-16-10(14)9-4-2-1-3-5-9/h1-5,13H,6-8H2
InChIKeyRISYPNSLMXHOCS-UHFFFAOYSA-N
XLogP1.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

cyclohexane;hydroxymethyl benzenecarboperoxoate
CID 88547213
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
oxiran-2-ylmethyl benzenecarboperoxoate
CID 154251538
benzoyl benzenecarboperoxoate;1-phenylethanone
CID 158043567
(2-fluoroacetyl) benzenecarboperoxoate
CID 87248345
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
ethane;methoxymethane;methyl benzoate
CID 90999424
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
1-benzoylperoxypropan-2-yl benzoate
CID 175513779

Frequently Asked Questions

What is the IUPAC name of (3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate?
The IUPAC name of (3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate (CID 175921436) is (3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate.
What is the SMILES notation for (3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate?
The canonical SMILES for (3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate is O=C(OOCC1(F)CNC1)c1ccccc1.
What is the InChIKey of (3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate?
The InChIKey is RISYPNSLMXHOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-11(6-13-7-11)8-15-16-10(14)9-4-2-1-3-5-9/h1-5,13H,6-8H2.
What are the key properties of (3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate?
(3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate has a molecular weight of 225.22 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoroazetidin-3-yl)methyl benzenecarboperoxoate is sourced from PubChem (CID 175921436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).