1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone

C12H13ClFNO2 — CID 89422104

IUPAC1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone
SMILESCOc1c(C(C)=O)cc(Cl)c(F)c1C1CNC1
InChIInChI=1S/C12H13ClFNO2/c1-6(16)8-3-9(13)11(14)10(12(8)17-2)7-4-15-5-7/h3,7,15H,4-5H2,1-2H3
InChIKeyYVFQTNQJNLCABG-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.38
Rot. Bonds3

About 1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone

1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone (PubChem CID 89422104) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone
PubChem CID89422104
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone
SMILESCOc1c(C(C)=O)cc(Cl)c(F)c1C1CNC1
InChIInChI=1S/C12H13ClFNO2/c1-6(16)8-3-9(13)11(14)10(12(8)17-2)7-4-15-5-7/h3,7,15H,4-5H2,1-2H3
InChIKeyYVFQTNQJNLCABG-UHFFFAOYSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone
CID 89422199
(5R)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-1,3-oxazolidin-2-one
CID 156824217
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione
CID 142719848
1-(5-bromo-3-fluoro-2,4-dimethoxyphenyl)ethanone
CID 84714598
1-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)ethanone
CID 117311544
4-chloro-3-fluoro-6-methoxy-2-pyrrolidin-3-ylphenol
CID 117366622
tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc
CID 161425917
5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117471128
4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
CID 84703434
1-(4-chloro-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanone
CID 83898955
(5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone
CID 96709317

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone (CID 89422104) is 1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone is COc1c(C(C)=O)cc(Cl)c(F)c1C1CNC1.
What is the InChIKey of 1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone?
The InChIKey is YVFQTNQJNLCABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-6(16)8-3-9(13)11(14)10(12(8)17-2)7-4-15-5-7/h3,7,15H,4-5H2,1-2H3.
What are the key properties of 1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone?
1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone has a molecular weight of 257.69 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone is sourced from PubChem (CID 89422104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).