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

C13H15ClFNO — CID 103052482

IUPAC3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one
SMILESCC(C(=O)Cc1cc(Cl)ccc1F)C1CNC1
InChIInChI=1S/C13H15ClFNO/c1-8(10-6-16-7-10)13(17)5-9-4-11(14)2-3-12(9)15/h2-4,8,10,16H,5-7H2,1H3
InChIKeyKYUHCUYPMQMILH-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.45
Rot. Bonds4

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

3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one (PubChem CID 103052482) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one
PubChem CID103052482
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one
SMILESCC(C(=O)Cc1cc(Cl)ccc1F)C1CNC1
InChIInChI=1S/C13H15ClFNO/c1-8(10-6-16-7-10)13(17)5-9-4-11(14)2-3-12(9)15/h2-4,8,10,16H,5-7H2,1H3
InChIKeyKYUHCUYPMQMILH-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

Ethanone, 1-(4-(3-chlorophenyl)-4-piperidinyl)-, hydrochloride
CID 41069
1-Propanone, 1-(4-(3-chlorophenyl)-4-piperidinyl)-, hydrochloride
CID 204159
1-Butanone, 1-(4-(3-chlorophenyl)-4-piperidinyl)-, hydrochloride
CID 41071
1-Pentanone, 1-(4-(3-chlorophenyl)-4-piperidinyl)-, hydrochloride
CID 3041621
2-(3-Chlorophenyl)-N,3-dimethylbutanamide
CID 71924470
1-[4-(3-Chlorophenyl)piperidin-4-yl]ethanone
CID 41070
1-[4-(3-Chlorophenyl)piperidin-4-yl]propan-1-one
CID 204160
2-(3-Chlorophenyl)-5-(3-fluorophenyl)-3-(methylamino)cyclopent-2-en-1-one
CID 22153115
(5-Chloro-2-fluorophenyl)(piperidin-4-yl)methanone
CID 49761187
1-Amino-2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-one
CID 58458322
(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one
CID 59670609
(2S)-2-(3-chloro-5-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59670615

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one?
The IUPAC name of 3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one (CID 103052482) is 3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one.
What is the SMILES notation for 3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one?
The canonical SMILES for 3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one is CC(C(=O)Cc1cc(Cl)ccc1F)C1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one?
The InChIKey is KYUHCUYPMQMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-8(10-6-16-7-10)13(17)5-9-4-11(14)2-3-12(9)15/h2-4,8,10,16H,5-7H2,1H3.
What are the key properties of 3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one?
3-(azetidin-3-yl)-1-(5-chloro-2-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-(5-chloro-2-fluorophenyl)butan-2-one is sourced from PubChem (CID 103052482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).