3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one

C13H15ClFNO — CID 102622242

IUPAC3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one
SMILESCC(C(=O)Cc1cc(F)ccc1Cl)C1CNC1
InChIInChI=1S/C13H15ClFNO/c1-8(10-6-16-7-10)13(17)5-9-4-11(15)2-3-12(9)14/h2-4,8,10,16H,5-7H2,1H3
InChIKeyPFFPXRAJCCZCQA-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.45
Rot. Bonds4

About 3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one

3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one (PubChem CID 102622242) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one
PubChem CID102622242
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one
SMILESCC(C(=O)Cc1cc(F)ccc1Cl)C1CNC1
InChIInChI=1S/C13H15ClFNO/c1-8(10-6-16-7-10)13(17)5-9-4-11(15)2-3-12(9)14/h2-4,8,10,16H,5-7H2,1H3
InChIKeyPFFPXRAJCCZCQA-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one
CID 103052482
3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one
CID 116680628
3-(2-chloro-5-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-one
CID 102617821
N-[(2-chloro-5-fluorophenyl)methyl]-N-methylazetidin-3-amine
CID 102616994
3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116680636
2-(2-chloro-5-fluorophenyl)-1-cyclopropylethanone
CID 102617613
1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446364
3-(azetidin-3-yl)-1-thiophen-3-ylbutan-2-one
CID 116680782
1-(2-chloro-5-fluorophenyl)-3-ethoxyhexan-2-one
CID 102617817
2-[(2-chloro-5-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 102615921
1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181
2-[(2-chloro-5-fluorophenyl)methylamino]-N-methylpropanamide
CID 102615565

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one?
The IUPAC name of 3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one (CID 102622242) is 3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one.
What is the SMILES notation for 3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one?
The canonical SMILES for 3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one is CC(C(=O)Cc1cc(F)ccc1Cl)C1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one?
The InChIKey is PFFPXRAJCCZCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-8(10-6-16-7-10)13(17)5-9-4-11(15)2-3-12(9)14/h2-4,8,10,16H,5-7H2,1H3.
What are the key properties of 3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one?
3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one has a molecular weight of 255.72 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one is sourced from PubChem (CID 102622242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).